table.meth.RdImports the Methods table from the database.
table.meth(query = NA, ver = "upd")
| query | Method Type, either a single input or a list. Default is NA. Must be either: Dynamic, Static, Indirect, or EST. |
|---|---|
| ver | Version of the database. Default is upd, for the latest version. |
A data frame containing information on the different methods used to obtain the KOA values in the database.
table.meth()#> id refID EXP.or.EST Description Detailed.Anlaysis Error.Assessment #> 1 meth0001 ref0001 1 1 1 1 #> 2 meth0002 ref0002 1 1 1 1 #> 3 meth0003 ref0003 0 1 0 0 #> 4 meth0004 ref0004 1 1 1 0 #> 5 meth0005 ref0005 1 1 0 1 #> 6 meth0006 ref0006 0 0 0 1 #> 7 meth0007 ref0006 1 0 0 1 #> 8 meth0008 ref0008 1 1 1 1 #> 9 meth0009 ref0009 1 1 1 0 #> 10 meth0010 ref0010 1 1 1 1 #> 11 meth0011 ref0011 0 1 1 1 #> 12 meth0012 ref0012 0 1 0 1 #> 13 meth0013 ref0013 1 1 0 0 #> 14 meth0014 ref0013 0 1 0 1 #> 15 meth0015 ref0014 1 1 1 1 #> 16 meth0016 ref0015 0 1 1 1 #> 17 meth0017 ref0016 0 1 1 1 #> 18 meth0018 ref0017 1 1 1 1 #> 19 meth0019 ref0018 1 1 1 1 #> 20 meth0020 ref0019 1 1 1 1 #> 21 meth0021 ref0020 0 1 1 1 #> 22 meth0022 ref0021 0 1 1 1 #> 23 meth0023 ref0022 1 1 1 1 #> 24 meth0025 ref0024 1 1 0 0 #> 25 meth0026 ref0007 1 1 0 0 #> 26 meth0027 ref0026 0 1 1 1 #> 27 meth0028 ref0027 0 1 1 1 #> 28 meth0029 ref0028 0 1 0 0 #> 29 meth0030 ref0029 0 1 1 1 #> 30 meth0031 ref0030 1 1 1 1 #> 31 meth0032 ref0031 1 1 0 0 #> 32 meth0033 ref0032 1 1 0 1 #> 33 meth0034 ref0033 0 1 1 1 #> 34 meth0035 ref0034 0 1 0 1 #> 35 meth0036 ref0023 1 1 0 0 #> 36 meth0037 ref0036 0 1 1 1 #> 37 meth0038 ref0037 0 1 1 1 #> 38 meth0039 ref0038 1 1 1 1 #> 39 meth0041 ref0125 0 1 1 1 #> 40 meth0042 ref0041 1 1 1 1 #> 41 meth0043 ref0042 1 1 1 0 #> 42 meth0044 ref0043 1 1 1 1 #> 43 meth0045 ref0044 1 1 1 1 #> 44 meth0046 ref0045 1 1 1 1 #> 45 meth0047 ref0046 1 1 1 1 #> 46 meth0048 ref0047 1 1 1 1 #> 47 meth0049 ref0047 1 1 1 1 #> 48 meth0050 ref0048 0 1 1 1 #> 49 meth0051 ref0048 0 1 1 1 #> 50 meth0052 ref0049 0 1 0 0 #> 51 meth0053 ref0050 1 1 1 1 #> 52 meth0054 ref0051 0 1 1 1 #> 53 meth0055 ref0051 0 1 1 1 #> 54 meth0056 ref0052 1 1 1 1 #> 55 meth0057 ref0053 1 1 1 1 #> 56 meth0058 ref0054 0 1 1 1 #> 57 meth0059 ref0054 0 1 1 1 #> 58 meth0060 ref0055 0 1 1 1 #> 59 meth0061 ref0055 0 1 1 1 #> 60 meth0062 ref0056 1 1 1 1 #> 61 meth0063 ref0148 0 1 1 1 #> 62 meth0064 ref0058 1 1 1 1 #> 63 meth0065 ref0059 0 1 1 1 #> 64 meth0066 ref0060 1 1 1 1 #> 65 meth0067 ref0061 0 1 1 1 #> 66 meth0068 ref0019 1 1 0 1 #> 67 meth0069 ref0148 0 1 1 1 #> 68 meth0070 ref0064 1 1 0 1 #> 69 meth0071 ref0065 1 1 1 1 #> 70 meth0072 ref0066 1 1 1 1 #> 71 meth0075 ref0069 1 0 1 0 #> 72 meth0076 ref0070 1 1 0 0 #> 73 meth0077 ref0071 1 0 0 0 #> 74 meth0078 ref0072 1 1 0 1 #> 75 meth0079 ref0074 1 1 0 1 #> 76 meth0080 ref0075 1 1 0 0 #> 77 meth0081 ref0076 1 1 1 1 #> 78 meth0082 ref0077 1 1 1 0 #> 79 meth0084 ref0077 0 1 1 1 #> 80 meth0085 ref0077 0 1 1 1 #> 81 meth0086 ref0078 0 1 0 1 #> 82 meth0087 ref0078 0 1 0 1 #> 83 meth0088 ref0078 0 1 0 1 #> 84 meth0090 ref0080 1 1 1 0 #> 85 meth0091 ref0081 1 1 0 0 #> 86 meth0092 ref0082 1 1 0 0 #> 87 meth0102 ref0149 0 1 1 1 #> 88 meth0103 ref0149 0 1 1 1 #> 89 meth0105 ref0032 0 1 0 0 #> 90 meth0106 ref0033 0 1 1 1 #> 91 meth0107 ref0087 1 1 0 1 #> 92 meth0108 ref0028 0 1 0 0 #> 93 meth0109 ref0028 0 1 0 0 #> 94 meth0110 ref0028 0 1 0 0 #> 95 meth0111 ref0028 0 1 0 0 #> 96 meth0112 ref0149 0 1 1 1 #> 97 meth0122 ref0116 1 1 1 1 #> 98 meth0128 ref0092 1 1 1 1 #> 99 meth0141 ref0150 0 1 1 1 #> 100 meth0142 ref0128 1 1 1 1 #> 101 meth0143 ref0129 1 1 1 1 #> 102 meth0144 ref0130 1 1 1 1 #> 103 meth0145 ref0150 0 1 1 1 #> 104 meth0161 ref0121 0 1 1 1 #> 105 meth0162 ref0122 0 1 0 1 #> 106 meth0173 ref0025 0 1 1 1 #> 107 meth0174 ref0035 0 1 1 1 #> 108 meth0175 ref0039 0 1 1 1 #> 109 meth0176 ref0018 1 1 1 1 #> 110 meth0177 ref0018 1 1 1 1 #> 111 meth0178 ref0010 1 1 0 0 #> 112 meth0179 ref0011 1 1 0 0 #> 113 meth0180 ref0057 1 1 1 1 #> 114 meth0181 ref0063 1 1 0 1 #> 115 meth0182 ref0040 1 1 0 1 #> 116 meth0183 ref0131 1 1 0 1 #> 117 meth0184 ref0132 1 1 0 1 #> 118 meth0185 ref0133 1 1 0 1 #> 119 meth0186 ref0134 1 1 0 1 #> 120 meth0187 ref0135 1 1 0 1 #> 121 meth0188 ref0136 0 1 0 0 #> 122 meth0189 ref0136 0 1 1 1 #> 123 meth0190 ref0136 0 1 1 1 #> 124 meth0191 ref0137 1 1 0 1 #> 125 meth0192 ref0137 1 1 0 1 #> 126 meth0193 ref0138 0 1 0 0 #> 127 meth0194 ref0139 1 1 0 1 #> 128 meth0195 ref0140 0 1 0 0 #> 129 meth0196 ref0141 0 1 1 0 #> 130 meth0197 ref0141 0 1 1 0 #> 131 meth0198 ref0142 1 1 0 0 #> 132 meth0199 ref0143 0 1 1 1 #> 133 meth0200 ref0143 0 1 0 1 #> 134 meth0201 ref0144 1 1 0 1 #> 135 meth0202 ref0145 0 1 0 1 #> 136 meth0203 ref0145 0 1 0 1 #> 137 meth0204 ref0145 0 1 0 1 #> 138 meth0205 ref0145 0 1 0 1 #> 139 meth0206 ref0145 0 1 0 1 #> 140 meth0207 ref0146 0 1 1 1 #> 141 meth0208 ref0146 0 1 1 1 #> 142 meth0209 ref0146 0 1 1 1 #> 143 meth0210 ref0146 0 1 1 1 #> 144 meth0211 ref0146 0 1 1 1 #> 145 meth0212 ref0146 0 1 1 1 #> 146 meth0213 ref0146 0 1 1 1 #> 147 meth0214 ref0146 0 1 1 1 #> 148 meth0215 ref0146 0 1 1 1 #> 149 meth0216 ref0146 0 1 1 1 #> 150 meth0217 ref0146 0 1 1 1 #> 151 meth0218 ref0146 0 1 1 1 #> 152 meth0219 ref0146 0 1 1 1 #> 153 meth0220 ref0146 0 1 1 1 #> 154 meth0221 ref0147 1 1 1 1 #> 155 meth0222 ref0132 1 1 0 1 #> 156 meth0223 ref0151 0 1 1 1 #> 157 meth0224 ref0152 1 1 0 1 #> 158 meth0225 ref0153 0 1 0 1 #> 159 meth0226 ref0153 0 1 0 1 #> 160 meth0227 ref0153 0 1 0 1 #> 161 meth0228 ref0154 0 1 1 1 #> 162 meth0229 ref0155 0 1 1 1 #> Score Ranking Type Gen_Method Method_Bin Method_Type #> 1 1.00 4 EXP FM FM Dynamic #> 2 1.00 4 EXP FM FM Dynamic #> 3 0.25 1 EST Triangle QSPR EST #> 4 0.75 3 EXP FM FM Dynamic #> 5 0.75 3 EXP Dy-GLC-RT Dy-GLC-RT Dynamic #> 6 0.25 1 EST Triangle QSPR EST #> 7 0.50 2 EXP VD/GC/MS HS Static #> 8 1.00 4 EXP FM FM Dynamic #> 9 0.75 3 EXP MR-GC-RT RT Indirect #> 10 1.00 4 EXP FM FM Dynamic #> 11 0.75 3 EST PLS QSPR EST #> 12 0.50 2 EST PLS QSPR EST #> 13 0.50 2 EXP HS & GC HS Static #> 14 0.50 2 EST Triangle QSPR EST #> 15 1.00 4 EXP SPME HS Static #> 16 0.75 3 EST PLS QSPR EST #> 17 0.75 3 EST PLS QSPR EST #> 18 1.00 4 EXP FM FM Dynamic #> 19 1.00 4 EXP MR-SC-GC-RT RT Indirect #> 20 1.00 4 EXP SR-GC-RT RT Indirect #> 21 0.75 3 EST PLS QSPR EST #> 22 0.75 3 EST PLS QSPR EST #> 23 1.00 4 EXP SR-GC-RT RT Indirect #> 24 0.50 2 EXP FM FM Dynamic #> 25 0.50 2 EXP MR-GC-RT RT Indirect #> 26 0.75 3 EST Triangle QSPR EST #> 27 0.75 3 EST PCR QSPR EST #> 28 0.25 1 EST MLR QSPR EST #> 29 0.75 3 EST MLR QSPR EST #> 30 1.00 4 EXP FM FM Dynamic #> 31 0.50 2 EXP SR-GC-RT RT Indirect #> 32 0.75 3 EXP SR-GC-RT RT Indirect #> 33 0.75 3 EST Triangle QSPR EST #> 34 0.50 2 EST MLR QSPR EST #> 35 0.50 2 EXP HS & GC HS Static #> 36 0.75 3 EST Triangle QSPR EST #> 37 0.75 3 EST MLR QSPR EST #> 38 1.00 4 EXP FM FM Dynamic #> 39 0.75 3 EST UPPER QSPR EST #> 40 1.00 4 EXP FM FM Dynamic #> 41 0.75 3 EXP SR-GC-RT RT Indirect #> 42 1.00 4 EXP SR-GC-RT RT Indirect #> 43 1.00 4 EXP droplet kinetics droplet Static #> 44 1.00 4 EXP SR-GC-RT RT Indirect #> 45 1.00 4 EXP SR-GC-RT RT Indirect #> 46 1.00 4 EXP 2P-Eqbm Eqbm Static #> 47 1.00 4 EXP 3P-Eqbm Eqbm Static #> 48 0.75 3 EST PLS QSPR EST #> 49 0.75 3 EST PLS QSPR EST #> 50 0.25 1 EST MLR QSPR EST #> 51 1.00 4 EXP 2P-Eqbm Eqbm Static #> 52 0.75 3 EST MLR QSPR EST #> 53 0.75 3 EST ANN QSPR EST #> 54 1.00 4 EXP 3P-Eqbm Eqbm Static #> 55 1.00 4 EXP SR-GC-RT RT Indirect #> 56 0.75 3 EST PLS QSPR EST #> 57 0.75 3 EST PLS QSPR EST #> 58 0.75 3 EST MLR QSPR EST #> 59 0.75 3 EST PLS QSPR EST #> 60 1.00 4 EXP droplet kinetics droplet Static #> 61 0.75 3 EST SM5.4/AM1 Solvation EST #> 62 1.00 4 EXP SR-GC-RT RT Indirect #> 63 0.75 3 EST MLR QSPR EST #> 64 1.00 4 EXP VPHS HS Static #> 65 0.75 3 EST PLS QSPR EST #> 66 0.75 3 EXP FM FM Dynamic #> 67 0.75 3 EST SM5.4/PM3 Solvation EST #> 68 0.75 3 EXP GLC-RT RT Indirect #> 69 1.00 4 EXP VP VP Static #> 70 1.00 4 EXP VP VP Static #> 71 0.50 2 EXP BN-B GasSol Static #> 72 0.50 2 EXP Vgas GasSol Static #> 73 0.25 1 EXP MA GasSol Static #> 74 0.75 3 EXP GLC-RT RT Indirect #> 75 0.75 3 EXP HS & GC HS Static #> 76 0.50 2 EXP HS HS Static #> 77 1.00 4 EXP HS & GC HS Static #> 78 0.75 3 EXP HS & GC HS Static #> 79 0.75 3 EST UNIFAC QSPR EST #> 80 0.75 3 EST MOSCED Solvation EST #> 81 0.50 2 EST SMD/M06-2X/6-311+G* Solvation EST #> 82 0.50 2 EST SMD/M11/6-311+G* Solvation EST #> 83 0.50 2 EST SMD/B3LYP/6-311+G* Solvation EST #> 84 0.75 3 EXP HS & GC HS Static #> 85 0.50 2 EXP GS GS Dynamic #> 86 0.50 2 EXP GS GS Dynamic #> 87 0.75 3 EST SM5.42R/BPW91/MIDI!6D Solvation EST #> 88 0.75 3 EST SM5.42R/BPW91/DZVP Solvation EST #> 89 0.25 1 EST Triangle QSPR EST #> 90 0.75 3 EST Triangle QSPR EST #> 91 0.75 3 EXP VD/GC/MS HS Static #> 92 0.25 1 EST MLR QSPR EST #> 93 0.25 1 EST MLR QSPR EST #> 94 0.25 1 EST MLR QSPR EST #> 95 0.25 1 EST MLR QSPR EST #> 96 0.75 3 EST SM5.42R/BPW91/6-31G* Solvation EST #> 97 1.00 4 EXP HS & GC HS Static #> 98 1.00 4 EXP PM GasSol Static #> 99 0.75 3 EST SM5.4/AM1 Solvation EST #> 100 1.00 4 EXP SR-GC-RT RT Indirect #> 101 1.00 4 EXP SR-GC-RT RT Indirect #> 102 1.00 4 EXP SR-GC-RT RT Indirect #> 103 0.75 3 EST SM5.4/PM3 Solvation EST #> 104 0.75 3 EST UPPER QSPR EST #> 105 0.50 2 EST Triangle QSPR EST #> 106 0.75 3 EST COSMO Solvation EST #> 107 0.75 3 EST OLS QSPR EST #> 108 0.75 3 EST SM8AD/CM4/M05-2X/6-31 Solvation EST #> 109 1.00 4 EXP MR-GC-RT RT Indirect #> 110 1.00 4 EXP MR-GC-RT RT Indirect #> 111 0.50 2 EXP RTI RT Indirect #> 112 0.50 2 EXP RTI RT Indirect #> 113 1.00 4 EXP FM FM Dynamic #> 114 0.75 3 EXP HS Vac HS Static #> 115 0.75 3 EXP HS Vac HS Static #> 116 0.75 3 EXP HS Vac HS Static #> 117 0.75 3 EXP HS Vac HS Static #> 118 0.75 3 EXP HS Vac HS Static #> 119 0.75 3 EXP HS Vac HS Static #> 120 0.75 3 EXP HS Vac HS Static #> 121 0.25 1 EST Triangle QSPR EST #> 122 0.75 3 EST MMFF Solvation EST #> 123 0.75 3 EST OPLS Solvation EST #> 124 0.75 3 EXP HS Vac HS Static #> 125 0.75 3 EXP HS Vac HS Static #> 126 0.25 1 EST LR QSPR EST #> 127 0.75 3 EXP HS Vac HS Static #> 128 0.25 1 EST MLR QSPR EST #> 129 0.50 2 EST MLR QSPR EST #> 130 0.50 2 EST MLR QSPR EST #> 131 0.50 2 EXP FM FM Dynamic #> 132 0.75 3 EST LFER QSPR EST #> 133 0.50 2 EST ppLFER QSPR EST #> 134 0.75 3 EXP Bubbler GS Dynamic #> 135 0.50 2 EST SLR QSPR EST #> 136 0.50 2 EST SLR QSPR EST #> 137 0.50 2 EST SLR QSPR EST #> 138 0.50 2 EST SLR QSPR EST #> 139 0.50 2 EST SLR QSPR EST #> 140 0.75 3 EST SLR QSPR EST #> 141 0.75 3 EST SLR QSPR EST #> 142 0.75 3 EST SLR QSPR EST #> 143 0.75 3 EST SLR QSPR EST #> 144 0.75 3 EST SLR QSPR EST #> 145 0.75 3 EST SLR QSPR EST #> 146 0.75 3 EST SLR QSPR EST #> 147 0.75 3 EST SLR QSPR EST #> 148 0.75 3 EST SLR QSPR EST #> 149 0.75 3 EST SLR QSPR EST #> 150 0.75 3 EST SLR QSPR EST #> 151 0.75 3 EST SLR QSPR EST #> 152 0.75 3 EST SLR QSPR EST #> 153 0.75 3 EST SLR QSPR EST #> 154 1.00 4 EXP SR-GC-RT RT Indirect #> 155 0.75 3 EXP HS Vac HS Static #> 156 0.75 3 EST MC QSPR EST #> 157 0.75 3 EXP Bubbler GS Dynamic #> 158 0.50 2 EST Triangle QSPR EST #> 159 0.50 2 EST SPARC Solvation EST #> 160 0.50 2 EST ABSOLV QSPR EST #> 161 0.75 3 EST additive QSPR EST #> 162 0.75 3 EST SMD/HF/MIDI!6D Solvation EST #> Types_of_Compounds #> 1 CBs, PCBs, DDT #> 2 PCBs #> 3 CBs, PCBs, DDT, PAHs, HCH #> 4 PCBs #> 5 Alkanes, Alkenes, Cyclic, Arenes, Alcohols #> 6 Hydrocarbons, PAHs, CBs, Halogenated, Amines, Labelled #> 7 Hydrocarbons, PAHs, CBs, Halogenated, Amines, Labelled #> 8 PAHs, PCNs #> 9 PCBs #> 10 PCDD/Fs, PCB #> 11 PCDD/Fs #> 12 PAHs #> 13 Hydrocarbons, halogenated #> 14 PAHs, CBs, Hydrocarbons #> 15 Alkyl dinitrates, Alkyl nitrates, chlorobenzenes, PAHs #> 16 PCDD/Fs #> 17 PCBs #> 18 PBDEs #> 19 PCNs, CBs #> 20 PBDEs, PCBs, PCNs #> 21 PCBs #> 22 PCNs, CBs #> 23 Fluorinated #> 24 PFAS #> 25 PCBs #> 26 various hydrocarbons #> 27 PCNs #> 28 PCNs #> 29 PAHs, CBs, PCNs, PCBs, PBDEs, PCDD/Fs #> 30 FTOHs #> 31 PAH, carbozole #> 32 PAHs #> 33 Hydrocarbons, CBs, PAHs, etc. #> 34 PBDEs #> 35 Halogenated alkanes #> 36 Hydrocarbons, PCBs, CBs, PAHs, etc. #> 37 PBDEs #> 38 FTOHs #> 39 Hydrocarbons, PAHs #> 40 FTAs, FOSA, FOSE #> 41 FTOHs, PFASs #> 42 DDT, HCH #> 43 PAHs #> 44 PBDEs #> 45 Cyclodienes #> 46 Organosiloxanes #> 47 Organosiloxanes #> 48 PBDEs #> 49 PBDEs #> 50 PCDDs #> 51 Organosiloxanes #> 52 PBDEs #> 53 PBDEs #> 54 Organosiloxanes #> 55 Phthalates, Cinnamate #> 56 PCBs #> 57 PCBs #> 58 PCBs #> 59 PCBs #> 60 BFRs #> 61 Diverse compounds #> 62 Organophosphate #> 63 PAHs, CBs, PCNs, PCBs, PBDEs, PCDDS, ETC. #> 64 various hydrocarbons #> 65 PBDEs #> 66 Alkanes #> 67 Diverse compounds #> 68 Alkanes, Cl and Br alkyl halides #> 69 Simple hydrocarbons #> 70 Simple hydrocarbons #> 71 Gases #> 72 Gases #> 73 Gases #> 74 Haloalkanes, alkanes #> 75 Nitroxy, Arene #> 76 Nitromethane, toluene #> 77 Simple hydrocarbons #> 78 Simple hydrocarbons #> 79 Simple hydrocarbons #> 80 Simple hydrocarbons #> 81 Hydrocarbons #> 82 Hydrocarbons #> 83 Hydrocarbons #> 84 Alcohols #> 85 Ether #> 86 Haloether #> 87 Diverse compounds #> 88 Diverse compounds #> 89 PAHs #> 90 PAHs, CBs, Hydrocarbons #> 91 Terpenes #> 92 CBs #> 93 PBDES #> 94 PAHs #> 95 PCDD/Fs #> 96 Diverse compounds #> 97 Alkanes #> 98 Xenon #> 99 Diverse compounds #> 100 PCBs, Musk, PAHs, DDTs, other hydrocarbons #> 101 Musks #> 102 PAHs #> 103 Diverse compounds #> 104 CBs #> 105 PCDEs #> 106 PAHs #> 107 PBDEs, other hydrocarbons #> 108 PCNs, PBDEs, PCBs, DDT, other hydrocarbons #> 109 PCNs, CBs #> 110 PCNs, CBs #> 111 PCDD/Fs #> 112 PCDD/Fs #> 113 OCPs #> 114 Alkanes, alcohols #> 115 Haloalkanes #> 116 Alkanes #> 117 Halogenated compounds #> 118 Haloarenes, Arenes, Cyclic #> 119 Haloalkanes #> 120 Isoflurane #> 121 Diverse compounds #> 122 Diverse compounds #> 123 Diverse compounds #> 124 Gases #> 125 Gases #> 126 Phthalate Esters #> 127 Gases #> 128 Aliphatic Compounds #> 129 Methyl and alkyl substituted naphthalenes #> 130 Methyl and alkyl substituted naphthalenes #> 131 Pesticides #> 132 Nonpolar organic compounds #> 133 Nonpolar organic compounds #> 134 Triethylamine #> 135 PCDD/Fs #> 136 PCDD/Fs #> 137 PCDD/Fs #> 138 PCDD/Fs #> 139 PCDD/Fs #> 140 PCDDs #> 141 PCDDs #> 142 PCDDs #> 143 PCDDs #> 144 PCDDs #> 145 PCDDs #> 146 PCDDs #> 147 PCDDs #> 148 PCDDs #> 149 PCDDs #> 150 PCDDs #> 151 PCDDs #> 152 PCDDs #> 153 PCDDs #> 154 OPEs #> 155 Halogenated compounds #> 156 Simple diverse compounds #> 157 PAN #> 158 Novel flame retardants (brominated and chlorinated phtalates and aliphatic compounds, etc.) #> 159 Novel flame retardants (brominated and chlorinated phtalates and aliphatic compounds, etc.) #> 160 Novel flame retardants (brominated and chlorinated phtalates and aliphatic compounds, etc.) #> 161 Diverse compounds #> 162 Diverse compounds #> wet_dry_Octanol Value_Reported_As Value_Type #> 1 dry octanol log KOA direct #> 2 dry octanol log KOA direct #> 3 wet octanol log KOA direct #> 4 dry octanol KOA direct #> 5 dry octanol KOA direct #> 6 wet octanol KOA direct #> 7 dry octanol KAO direct #> 8 dry octanol log KOA direct #> 9 dry octanol KOA direct #> 10 dry octanol log KOA direct #> 11 dry octanol log KOA direct #> 12 dry octanol log KOA direct #> 13 dry octanol KOA direct #> 14 dry octanol log KOA direct #> 15 dry octanol KOA direct #> 16 dry octanol log KOA direct #> 17 dry octanol log KOA direct #> 18 dry octanol log KOA direct #> 19 dry octanol log KOA direct #> 20 dry octanol log KOA direct #> 21 dry octanol log KOA direct #> 22 dry octanol log KOA direct #> 23 dry octanol log KOA direct #> 24 dry octanol log KOA direct #> 25 dry octanol log KOA direct #> 26 wet octanol log KOA direct #> 27 dry octanol log KOA direct #> 28 dry octanol log KOA direct #> 29 dry octanol log KOA direct #> 30 dry octanol KOA direct #> 31 dry octanol KOA direct #> 32 dry octanol KOA direct #> 33 wet octanol log KOA direct #> 34 dry octanol log KOA direct #> 35 dry octanol KOA direct #> 36 dry octanol log KOA direct #> 37 dry octanol log KOA direct #> 38 dry octanol KOA direct #> 39 dry octanol log KAO direct #> 40 dry octanol KOA direct #> 41 dry octanol KOA direct #> 42 dry octanol log KOA direct #> 43 dry octanol log KOA direct #> 44 dry octanol log KOA direct #> 45 dry octanol log KOA direct #> 46 dry octanol log KOA direct #> 47 wet octanol log KOA direct #> 48 dry octanol log KOA direct #> 49 dry octanol log KOA direct #> 50 dry octanol log KOA direct #> 51 dry octanol log KOA direct #> 52 dry octanol log KOA direct #> 53 dry octanol log KOA direct #> 54 wet octanol log KOA direct #> 55 dry octanol log KOA direct #> 56 dry octanol log KOA direct #> 57 dry octanol log KOA direct #> 58 dry octanol log KOA direct #> 59 dry octanol log KOA direct #> 60 dry octanol log KOA direct #> 61 dry octanol dG direct #> 62 dry octanol log KOA direct #> 63 dry octanol log KOA direct #> 64 dry octanol KOA direct #> 65 dry octanol log KOA direct #> 66 dry octanol KOA direct #> 67 dry octanol dG direct #> 68 dry octanol activity coefficient indirect #> 69 dry octanol dG direct #> 70 dry octanol dG direct #> 71 dry octanol Loct direct #> 72 dry octanol Loct direct #> 73 dry octanol Loct direct #> 74 dry octanol activity coefficient indirect #> 75 dry octanol activity coefficient indirect #> 76 dry octanol KOA direct #> 77 dry octanol KOA direct #> 78 dry octanol KOA direct #> 79 dry octanol KOA direct #> 80 dry octanol KOA direct #> 81 dry octanol log KOA direct #> 82 dry octanol log KOA direct #> 83 dry octanol log KOA direct #> 84 wet octanol activity coefficient indirect #> 85 dry octanol activity coefficient indirect #> 86 dry octanol activity coefficient indirect #> 87 dry octanol dG direct #> 88 dry octanol dG direct #> 89 wet octanol log KOA direct #> 90 wet octanol log KOA direct #> 91 dry octanol KOA direct #> 92 dry octanol log KOA direct #> 93 dry octanol log KOA direct #> 94 dry octanol log KOA direct #> 95 dry octanol log KOA direct #> 96 dry octanol dG direct #> 97 dry octanol KOA direct #> 98 dry octanol Loct direct #> 99 dry octanol dG direct #> 100 dry octanol log KOA direct #> 101 dry octanol log KOA direct #> 102 dry octanol log KOA direct #> 103 dry octanol dG direct #> 104 dry octanol log KAO direct #> 105 wet octanol log KOA direct #> 106 dry octanol KOA direct #> 107 dry octanol log KOA direct #> 108 dry octanol log KOA direct #> 109 dry octanol log KOA direct #> 110 dry octanol log KOA direct #> 111 dry octanol log KOA direct #> 112 dry octanol log KOA direct #> 113 dry octanol log KOA direct #> 114 dry octanol KOA direct #> 115 dry octanol KOA direct #> 116 dry octanol KOA direct #> 117 dry octanol KOA direct #> 118 dry octanol KOA direct #> 119 dry octanol KOA direct #> 120 dry octanol KOA direct #> 121 wet octanol dG direct #> 122 dry octanol dG direct #> 123 dry octanol dG direct #> 124 dry octanol KOA direct #> 125 dry octanol KOA direct #> 126 wet octanol log KOA direct #> 127 dry octanol KOA direct #> 128 dry octanol Loct direct #> 129 dry octanol log KOA direct #> 130 wet octanol log KOA direct #> 131 dry octanol log KOA direct #> 132 dry octanol log KOA direct #> 133 dry octanol log KOA direct #> 134 dry octanol HLC(oct) indirect #> 135 dry octanol log KOA direct #> 136 dry octanol log KOA direct #> 137 dry octanol log KOA direct #> 138 dry octanol log KOA direct #> 139 dry octanol log KOA direct #> 140 dry octanol log KOA direct #> 141 dry octanol log KOA direct #> 142 dry octanol log KOA direct #> 143 dry octanol log KOA direct #> 144 dry octanol log KOA direct #> 145 dry octanol log KOA direct #> 146 dry octanol log KOA direct #> 147 dry octanol log KOA direct #> 148 dry octanol log KOA direct #> 149 dry octanol log KOA direct #> 150 dry octanol log KOA direct #> 151 dry octanol log KOA direct #> 152 dry octanol log KOA direct #> 153 dry octanol log KOA direct #> 154 dry octanol log KOA direct #> 155 wet octanol KOA direct #> 156 dry octanol log KOA direct #> 157 dry octanol HLC(oct) indirect #> 158 dry octanol log KOA direct #> 159 dry octanol log KOA direct #> 160 dry octanol log KOA direct #> 161 dry octanol log KOA direct #> 162 dry octanol log KOA direct #> Comments #> 1 measured KOA at -10, 0, 10 & 20 °C only reports KOA for 25 °C; linear equation used to calculate KOA at measured temperatures #> 2 measured KOA from -10 to +30 °C, paper only reports KOA for 20 °C; KOA at 25 °C caluclated using linear regression; data obtained via email from Tom Harner (PCBSUM Excel file) #> 3 <NA> #> 4 measured KOA at 10, 13, 24, 35, 43 & 10 °C again, only reports KOA for 25 °C; linear equation used to determine KOA for measured temperatures #> 5 measured KOA from 20-50 °C, linear equation used to determine KOA for 25 °C #> 6 assumed to be for T=25C #> 7 assumed to be for T=25C #> 8 KOA measured for 0 to 40 °C; reports log KOA for 25 ° C caluclated using linear regression #> 9 <NA> #> 10 measured KOA from 0 to 50 °C, paper only reports calculated KOA for 25 °C; raw data obtained via email from Tom Harner (Run_1_revised Excel File) #> 11 Model stats: R2 = 0.994, Q2(cum) = 0.981 #> 12 Model stats: R2 = 0.994, SE = 0.378 #> 13 <NA> #> 14 <NA> #> 15 temp: 25 ± 2 °C #> 16 Model stats: R2 = 0.993, Q2(cum) = 0.983, standard error of prediction 0.132, p=3.641E-38 #> 17 Model stats: R2 = 0.988, Q2(cum) = 0.962, standard error of prediction 0.181, p=2.716E-15 #> 18 measured KOA from 15 to 45 °C, paper only reports KOA for 25 °C; raw data obtained via email from Tom Harner (koa_pbde_1 Excel File) #> 19 log KOA at 25 °C calculated using linear regression #> 20 <NA> #> 21 Model stats: R2 = 0.990, Q2(cum) = 0.976, standard error of prediction 0.187, p=1.044E-73 #> 22 Model stats: R2 = 0.995, Q2(cum) = 0.973, standard error of prediction 0.143, p=1.581E-21 #> 23 <NA> #> 24 measured KOA for 0, 10 and 20 °C, paper only reports KOA for 20 °C; log KOA at 25 °C calculated using linear regression; raw data obtained via email from Tom Harner (PFAs_ Mahibas) #> 25 <NA> #> 26 other phys-chem properties reported (Kow, HLC, etc) have no specific references #> 27 Model stats: R2 = 0.999, Q2(cv) = 0.988, standard error of prediction 0.15, p<0.0001, n = 27 #> 28 Model stats: R2 = 0.991, SE = 0.127, n=24; #> 29 10C Model stats: R2 = 0.999, SE = 0.207, n=60; 20C Model stats: R2 = 0.999, SE = 0.222, n=72; 30C Model stats: R2 = 0.999, SE = 0.0.223, n=58; 40C Model stats: R2 = 0.999, SE = 0.207, n=48; #> 30 Paper reports all measured log KOA values in SI; raw data for KOA values obtained via email from Tom Harner (FTOH Koa for Kai) #> 31 error seems extremely low #> 32 <NA> #> 33 Temperature is assumed to be 25. reported exp values for KOW/KAW don't have a clear references #> 34 Model stats: R2 = 0.988, SD = 0.2178, n=22 #> 35 <NA> #> 36 So and VP not listed in the paper or SI #> 37 Model stats: R2 = 0.997, RMSE = 0.062, n=22 #> 38 linear equation to determine KOA at other temperatures provided #> 39 Model stats: R2 = 0.95, MAE = 0.49 #> 40 linear equation to determine KOA at other temperatures provided #> 41 <NA> #> 42 <NA> #> 43 <NA> #> 44 <NA> #> 45 <NA> #> 46 KOA reported in text, referencing a poster from a 2007 SETAC NA meeting #> 47 system also contained octanol saturated water #> 48 Model stats: R2 = 0.980, R2(CV) = 0.688, SEE = 0.179, n = 6 #> 49 Model stats: R2 = 0.952, R2(CV) = 0.716, SEE = 0.274, n = 6 #> 50 Model stats: R2 = 0.983, SD = 0.174, n = 10, R2CV = 0.959, RMSECV = 0.25 #> 51 conentration of chemical in octanol is varied; log KOA at 25 °C calculated using linear regression #> 52 Model stats: R2 = 0.9844, SE = 0.2340 #> 53 Model stats: R2 = 0.9812 #> 54 system also contained octanol saturated water; values for log Kaw and log Kow measured at the same time; log KOA at 25 °C calculated using linear regression #> 55 <NA> #> 56 Model stats: R2 = 1.00, Q2(CV) = 0.91, SE = 0.030, n = 12 #> 57 Model stats: R2 = 0.987, Q2(CV) = 0.9, SE = 0.149, n = 4 #> 58 Model stats: R2=0.944, SEE=0.281, RMSE=0.293, n = 15, R2(ext) = 0.958 #> 59 Model stats: R2=0.997, SEE=0.079, Q2=0.977, n = 15, R2(ext) = 0.989 #> 60 <NA> #> 61 <NA> #> 62 <NA> #> 63 Model stats: R2 = 0.996, RMSE = SD = 0.18, Q2(CV) = 0.996, n = 552 #> 64 <NA> #> 65 Model stats: R2 = 0.991, Q2(cum) = 0.975, SE = 0.150, p<0.001, n = 36 #> 66 Obtained via Personal Communication with Tom Harner (see koa_alkanes Excel file) #> 67 <NA> #> 68 KOA calculated using reported VP and Y of each chemical. VP is estimated and reported in paper. Activity experimentally derived using retention time and estimated vapour pressure. #> 69 <NA> #> 70 <NA> #> 71 <NA> #> 72 The type of Ostwald coefficient reported is unclear. It is likely based on the original definition. (see Battino 1984) #> 73 <NA> #> 74 KOA calculated using reported VP and Y of each chemical. VP is estimated and reported in paper. Activity experimentally derived using retention time and estimated vapour pressure. #> 75 <NA> #> 76 <NA> #> 77 <NA> #> 78 <NA> #> 79 Carr not listed as co-author but was Dallas's PhD supervisor. #> 80 Carr not listed as co-author but was Dallas's PhD supervisor. #> 81 Model stats: R2 = 0.978, RMSE = 0.59, MAD = 0.4, SE = 0.3 #> 82 Model stats: R2 = 0.8891, RMSE = 1.2, MAD = 2.18, SE = 0.6 #> 83 Model stats: R2 = 0.8618, RMSE = 1.33, MAD = 1.78, SE = 0.75 #> 84 Analysis of water saturated octanol vs octanol CONFIRM IF EST OR EXP VALUE #> 85 VPs calculated from Antonine constants reported in paper #> 86 VPs calculated from Antonine constants reported in paper #> 87 <NA> #> 88 <NA> #> 89 <NA> #> 90 Temperature is assumed to be 25. KOW/KAW are QSPR predicted #> 91 KOA measured at ambient temperture; assumed to be 25 C #> 92 Model Stats: R2 = 0.996, SE = 0.082, n=6 #> 93 Model Stats: R2 = 0.963, SE = 0.275, n=13 #> 94 Model Stats: R2 = 0.999, SE = 0.061, n=4 #> 95 Model Stats: R2 = 0.990, SE = 0.173, n=10 #> 96 <NA> #> 97 *CONFIRM: name of dp chemical, format of published data, methodology\nData originally published in Cheong's dissertation thesis (cited), however Cheong 2002 & 2003 notes that there are errors in the original data and the experiment was re-done. However no new data is presented. In Cheong 2002 2 values for activity are provided which match the original data provided in the Cheong thesis. #> 98 <NA> #> 99 <NA> #> 100 <NA> #> 101 <NA> #> 102 <NA> #> 103 <NA> #> 104 Model stats: MAE = 0.39 #> 105 <NA> #> 106 Model stats copared with Harner and Bidleman 1998 (ref0008) only: R2 = 0.973, RMSE = 1.11 #> 107 Model stats: R2 = 0.9614, Q2(LOO) = 0.9502, RMSE = 0.28, n = 24 #> 108 Model stats: R2 = 0.887, RMSE = 1.07, n = 373 #> 109 <NA> #> 110 <NA> #> 111 <NA> #> 112 <NA> #> 113 log KOA at other temperatures and errors obtained from personal communication with T. Harner. The paper reported log Koa values at 25C calculated by linear regression. Both directly measured KOA and the KOA calculated from the regression at 25 C are included in the database, with a note. #> 114 KOA of octanol is reported. #> 115 <NA> #> 116 <NA> #> 117 <NA> #> 118 <NA> #> 119 <NA> #> 120 <NA> #> 121 <NA> #> 122 <NA> #> 123 <NA> #> 124 waterbath #> 125 incubator #> 126 Model stats: SE = 0.53 #> 127 <NA> #> 128 Model Stats: R2 = 0.918, R = 0.958, s = 0.379, n = 47 #> 129 <NA> #> 130 <NA> #> 131 <NA> #> 132 Model Stats: R2 = 0.97, RMSE = 0.38, n = 27 #> 133 <NA> #> 134 <NA> #> 135 Model Stats: R2 = 0.9896 #> 136 Model Stats: R2 = 0.9896 #> 137 Model Stats: R2 = 0.9915 #> 138 Model Stats: R2 = 0.9861 #> 139 Model Stats: R2 = 0.9821 #> 140 Model Stats: R2 = 0.9733, SE = 0.2136, n = 8 #> 141 Model Stats: R2 = 0.9584, SE = 0.2668, n = 8 #> 142 Model Stats: R2 = 0.9733, SE = 0.2136, n = 8 #> 143 Model Stats: R2 = 0.9693, SE = 0.2292, n = 8 #> 144 Model Stats: R2 = 0.9734, SE = 0.2136, n = 8 #> 145 Model Stats: R2 = 0.9663, SE = 0.2401, n = 8 #> 146 Model Stats: R2 = 0.965, SE = 0.2447, n = 8 #> 147 Model Stats: R2 = 0.9624, SE = 0.2537, n = 8 #> 148 Model Stats: R2 = 0.9187, SE = 0.3729, n = 8 #> 149 Model Stats: R2 = 0.8328, SE = 0.5349, n = 8 #> 150 Model Stats: R2 = 0.9756, SE = 0.2044, n = 8 #> 151 Model Stats: R2 = 0.9733, SE = 0.2138, n = 8 #> 152 Model Stats: R2 = 0.9726, SE = 0.2166, n = 8 #> 153 Model Stats: R2 = 0.9735, SE = 0.2129, n = 8 #> 154 <NA> #> 155 <NA> #> 156 Model Stats: R2 = 0.87, RMSE = 0.64 #> 157 <NA> #> 158 The value of KOW and HLC used by KOAWIN is not included in the paper. (KOAWIN will first check for experimental values then use estimated values) #> 159 <NA> #> 160 <NA> #> 161 <NA> #> 162 Model stats: R2 = 0.974, RMSE = 0.194, n = 30 #> Full_Description #> 1 Fugacity meter or generator column technique applied. Air is first passed through a regulator and purifier. Next the air flows through a meter long thermocoil within a water bath, and then through a flow meter. The air then moves through an octanol saturation stage and to another temperature coil in aa second water bath. The octanol saturated air then moves through a U-trap to collect excess octanol condensed due to the change in temperature. The air then moves through a column containing glass wool coated with octanol solution before passing through a 5cm long TENAX absorbent trap. The spiked octanol column contains 100 uL of octanol solution (0.1-2 g/L). Traps were analysed using a thermal desporption GC with an electron capture detector. Internal standards used to account for desorption efficiency of trap and detector sensitivity. TENAX traps calibrated with solute solutions in hexane. #> 2 Fugacity meter or generator column technique applied. Compressed nitrogen passed through octanol saturation stage, during which the octanol is heated to be10 degrees higher than the measurement temperature directly on a heater. The air then moves through a cooling coil in a second water bath and excess (condensed) octanol is collected in a small trap. The air then moves through the generator column containing glass wool coated with 400 uL of octanol solution (0.2-0.5 g/L). The air then passed through a C8 adsorbent trap outside of the water bath. The trap were eluted with 5 mL of 30% DCM in petroleum ether and eluted into iso-octane and blown down to 0.2-1.0 mL. an internal standard of tribromophenyl used for volume correction. Samples analysed useing gas chromatography with an electron caputre detector. Loss during blow down determined by spiking with known amount of PCBs. Loss ranged from <10 to 25 %. Reused traps by wasking with 3 mL of 2% toluene in DCM and blown down. #> 3 Calculated from the KOW and KAW #> 4 Fugacity meter or generator column technique applied. The generator column was set up inside of a climate chamber. After air passes through a mass flow controller, it moves through 2 Florisil traps for purification. The air then enters the octanol saturation bottle held within the climate chamber. The air then flows through a large column containing glass wool coated with 10 mL of octanol solution (3-150 mg/L). The generator column had a diameter of 3 cm, and was 15 cm long. The air continues through a 10 g Florisil trap and a final flow meter. Traps were made of Florisil cartridge with 60-100 mesh. The trap was purified and activiated before being used. Traps are eluted with n-hexane : diethylether mixture (4:1) and blown down to 30 uL. Samples analysed using GCMS in EI mode. Internal standards were labelled PCBs. #> 5 Different volumes of octanol mixture loaded onto column. The intercept of the plot for the net retention volume/loading volume against 1/loading volume is the K value. Method can also be used to calculate the infinite diltuion activity coefficient of compounds in a solvent. #> 6 Volatility of chemicals (KWA) noted as ?KW from Hiatt et al. 1995, 67, 4044-4052. and KOW calculated #> 7 Spiked sample is placed in a flask and the chamber is evacated. The analyte in the air is traped in a condenser colum then quantified. The the KOA is determined based on the amount of chemical recovered relative to the amount spiked. #> 8 Fugacity meter or generator column technique applied. Same method as Harner et al. 1996. PAH concentration in octanol ranged from 0.2 -0.3 g/L. PCN solution contained 3.3. g/L of Halowax 1014. Analysis completed using GC ECD. #> 9 Similar to Shoeib and Harner 2002 (ref0007), the capacity factors of PCBs on different columns was regressed against the KOA for a set of PCBs with established KOA. Two regression equations one for 25C and one for 0C were used to determine the KOA of other PCBs based on their capacity factor in different GC columns. #> 10 Fugacity meter or generator column technique applied. Same method as Harner et al. 1996. C18 bonded silica used for traps instead of C8. Glass beads used in generator column nstead of glass wool. Analysis completed using GC ECD. During high temperature measurements, there was condensation of octanol in the trap. a small column of activated carbon and silica mix was used to isolate the octanol. 2 mL of hexane used to elute octanol and 30 mL of toluene used to elute PCDD/Fs. #> 11 Partial least squares model for KOA was developed using 7 Molecular Orbital PACkage (MOPAC) descriptors. Data from Harner et al. 2000 (ref0010, meth0010, meth0178) were used to train and validate the model. #> 12 Partial least squares model for KOA was developed using an electronic descriptor for electron affinity, topological descriptors for Wiener index and edge-connectivity, and previously estimated boiling points and log water solubility. The model was assessed using cross validation (leave-one-out). The KOA values used to calibrate the model are from Mackay and Callcott 1998. The source/method for obtaining KOA values by Mackay and Callcott (1998) is unclear, though some values appear to be estimated from the KOW and KAW. #> 13 The vapour phase of a sealed thermostatic cell is sampled and analysed using GC-FID. #> 14 Estimated KOA calculated from reported solubilities in octanol and vapour pressure from various papers #> 15 The SPME fibre is inserted in a sealed container and is held above either an aqueous or octanol solution containing the analytes at various concentrations. The fibre is extracted after 1-10 minutes depending on the solutes being anlayzed. The fibres are extracted and analyzed using thermal desorption and a FID or ECD detectors. The GC response is plotted agains the concentration of the solutes in aqueous and octanol solutions. Dividing the slope for the line of best fit for the aqueous system by the slope of the octanol system gives the HLC for an octanol-air system to HLC. Dividing this value by the HLC produces the KOA. #> 16 Partial least squares model for KOA was developed using 7 Molecular Orbital PACkage (MOPAC) descriptors. Model is capable of predicting log KOA at different temperautres. Data from Harner et al. 2000 (ref0010, meth0010, meth0178) were used to train and validate the model. #> 17 Partial least squares model for KOA was developed using 9 Molecular Orbital PACkage (MOPAC) descriptors. Data from Harner and Bidleman 1998 (ref0008) was used to train the model, and data from Zhang et al. 1999 (ref0009) was used to validate the model. #> 18 Fugacity meter or generator column technique applied. Same method as Harner et al. 2000. 15 mL of DCM:hexane used to for trap elution and volume reduced to 500 uL. #> 19 SC-GC-RT technique using equation 1 in the paper. Calibration for PCNs and CBs done separately. #> 20 Retention times of a single compound with well established temperature dependant KOA values are ploted and as a reference compound. The relative retention time of the analytes of interest to the reference are used to estimate the KOA. Calibration with an external set of KOA values is necessary. #> 21 Partial least squares model for KOA was developed using 15 Molecular Orbital PACkage (MOPAC) descriptors, theoretical descriptors from CS ChemOffice. Model is capable of predicting log KOA at different temperautres. Data from Harner and Bidleman 1996 (ref0002) was used to train the model, and data from Kömp and McLachlan 1997 (ref0004) was used to validate the model. Model was assessed using cross-validation. #> 22 Partial least squares model for KOA was developed using 12 Molecular Orbital PACkage (MOPAC) descriptors. Data from Harner and Bidleman 1998 (ref0008) and Harner and Mackay 1995 (ref0001) were used to train and validate the model. #> 23 Same as Wania et al. 2002 (ref0019) #> 24 Fugacity meter or generator column technique applied. Same method as Harner et al. 2000. 15 mL of 50:50 acetone and ethyl acetate to for trap elution. Analysis done via GC electron impact mass spectrometry. #> 25 Relative retention times of compounds with known KOA regressed against KOA. Resulting equation used to determine the KOA for PCBs. Two regression equations used: one for congeners with IUPAC numbers lower than PCB 77 and the second for all those with numbers greater than PCB 77 #> 26 KOW and KAW thermodynamic triangle #> 27 Principal component regression with VARIMAX model for KOA developed using over 100 descriptors. Quantum-chemical descriptors computed with DFT level using B3LYP hybrid functional and themodynamical descriptors with B3LYP/6-311++G level through GAUSSIAN 03 package. Topological descriptors obtained using DRAGON. Training and validation data obtained from Harner and Bidleman 1998 (ref0008) and Su et al. 2002 (ref0018). Model was assessed using cross-validation. #> 28 Multiple linear regression model for KOA of PCNs using molecular connectivitiy indexes. The final model uses 2 descriptors. KOA data from Harner and Bidleman 1998 (ref0008), Harner et al. 2000 (ref0010) and Harner and Shoeib 2002 (ref0017) used. There is no indication of a training set and validation set used. #> 29 Multiple linear regression model for KOA of POPs using a fragment constant approach at 10, 20, 30 and 40 C. Training data from Harner and Mackay 1995 (ref0001), Harner and Bidleman 1996 (ref0002), Shoeib and Harner 2002 (ref0007), Harner and Bidleman 1998 (ref0008), Harner et al. 2000 (ref0010), Harner and Shoeib 2002 (ref0017). Validation data from Kömp and McLachlan 1997 (ref0004), Zhang et al. 1999 (ref0009), Harner et al. 2000 (ref0010), Su et al. 2002 (ref0018), Wania et al. 2002 (ref0019). #> 30 Fugacity meter or generator column technique applied. Same method as Shoeib et al. 2004 #> 31 Same as Wania et al. 2002 (ref0019) #> 32 Same as Wania et al. 2002 (ref0019) #> 33 KOW and KAW are exp values #> 34 Multiple linear regression model for KOA of PBDEs using chemical electrostatic potential indices and physciochemical properties. Chemical electrostatic potential indices by optimizing chemical geometry via MOPAC and Gaussian98 to calculate 3D electronic density and electrostatic potential. Physicochemical properties calculated using TSAR. The final model uses 1 descriptors: volume of the chemical and the average negative electrostatic potential on the surface of the chemical. KOA data from Wania et al. 2002 (ref0019). Model assessed using leave-one-out cross-validation analysis. #> 35 A 1-2 uL of the analyte was added to a vial containing 100-200 uL of octanol and allowed to equilibrate at 37C. The amount of chemical in the headspace is quantified using a GC with linearized electron capture\ndetector. #> 36 KOA estimated based on Soct and VP estimations. Soct is estimated from the entropy of melting and melting temperature. VP is estimated from melting and boiling temperatures, entropies of melting and boiling, and heat capacity change upon boiling. #> 37 Multiple linear regression model for KOA of PBDEs using quantum-chemical based structural parameters obtained from Gaussian98. Final model uses 3 descriptors. Training set from Wania et al. 2002 (ref0019), validation set from Harner and Shoeib (ref0017). Model assessed using leave-one-out cross-validation analysis. #> 38 Fugacity meter or generator column technique applied. Air flow was controlled using a flow controller attached to a PC before the air passed throught the water jacket containing the generator column. The air first passed through a purification trap of XAD-2, then glass beads coated in pure cotanol, glass beads coated with the spiked octanol and finally an XAD-2 trap. Flow was measured by the flow controller, before the air entered the generator column system. The XAD-2 trap was eluted with 50 mL of acetone and volume reduced to 200 uL and analysed via GC-MS in positive chemical ionization (PCI) mode. The calculation of KOA at a given temperature also included the temperature of the air before entering the water jacket and the temperature of the air within the water jacket. #> 39 UPPER model uses geometric descriptors and molecular descriptors to predict a whole range of phys-chem properties. Molecular descriptors (heat of boiling and melting, molar volume and aqueous activity constant) are obtained using additive-fragment approach. Geometric properties used are related the the entropy of the molecule: molecular symmetry, flexibility and eccentricity. Phys-chem properties relate to each other linearly or via thermodynamic relationships, and eventually allows for KOA to be calculated. Model is assessed against experimental data taken from various databases. #> 40 Applies the same generator column technique as described in Thuens et al. 2008. #> 41 Same as Wania et al. 2002 (ref0019) #> 42 Same as Wania et al. 2002 (ref0019) #> 43 The desorption rate of solutes from an octanol droplet to air was measured. The octanol droplet contained an internal standard used to determine the volume and interface area of the droplet. After a given time the droplet held on the tip of a microsyringe is sampled and diluted with 50-700 uL of methanol and analysed via HPLC. By comparing the concentration of the solutes in the droplet, to the concentration of the solutes the bulk phase, at different time intervals, the desorption rate of the chemical from droplet to air can be determined. The desoprtion rate is directly related to the octanol-air partition coefficient. #> 44 Same as Wania et al. 2002 (ref0019) #> 45 Same as Wania et al. 2002 (ref0019) #> 46 Both a 2-phase and 3-phase equilibrium systems were established using a custom apparatus made from 2 glass syringes where the air phases of both syringes were connected with an open valve. Each phase was sampled and analysed using reverse phase (normal phase for DMSD) high performance liquid chromatography radiometric detector (RP/NP HPLC/RAM) and liquid scintilattion counting (LSC). Two similar experimental set ups described, one for more volatile compounds (cVMS), another for less volatile compounds (DMSD). #> 47 Both a 2-phase and 3-phase equilibrium systems were established using a custom apparatus made from 2 glass syringes where the air phases of both syringes were connected with an open valve. Each phase was sampled and analysed using reverse phase (normal phase for DMSD) high performance liquid chromatography radiometric detector (RP/NP HPLC/RAM) and liquid scintilattion counting (LSC). Two similar experimental set ups described, one for more volatile compounds (cVMS), another for less volatile compounds (DMSD). #> 48 Partial least squares model for KOA using CoMFA method for generating descriptors. CoMFA creates a 3D lattice and cacluates the steric and electrostatic interaction energies at each lattice point. Leave-one-out cross validation used. Training and validation data from Zhao et al. 2010 (ref0045). #> 49 Partial least squares model for KOA using COMSIA method for generating descriptors. COMSIA creates a 3D lattice and uses similarity functions fuctions with 5 descriptor fields: steric, electrostatic, hydrophobic, hydrogen bond-donor, and hydrogen bond-acceptor. Leave-one-out cross validation used. Training and validation data from Zhao et al. 2010 (ref0045). #> 50 Multiple linear regression model for KOA of PCDDs using structural parameters obtained from Gaussian98. Geometries were optimized using DFT method at B3LYP/6-31G* level. Training set from Harner et al. (ref0020). No external validation set indicated. Model assessed using leave-one-out cross-validation analysis. #> 51 Equilibrium between octanol and water achived in a 100 mL gastight syringe. Air phase sampled using a cold trap and analysed with HPLC/RAM and LSC. Octanol phase sampled 6 times, 3 times before and after the air sampling with HPLC/RAM and LSC. #> 52 Multiple linear regression model for KOA of PBDEs. Molecular distance-edge vector indexes used to obtain structural descriptors. Leave one out cross validation analysis conducted. Training and test set obtained from Wania et al. 2002 (ref0019). #> 53 Artifical neural network used to create model for KOA of PBDEs. Molecular distance-edge vector indexes used to obtain structural descriptors. Leave one out cross validation analysis conducted. Training and test set obtained from Wania et al. 2002 (ref0019). #> 54 Euilibrium between all three phases was established using a custom apparatus made from 2 glass syringes where the air phases of both syringes were connected with an open valve. Each phase was sampled and analysed using reverse phase (normal phase for DMSD) high performance liquid chromatography radiometric detector (RP/NP HPLC/RAM) and liquid scintilattion counting (LSC). Two similar experimental set ups described, one for more volatile compounds (cVMS), another for less volatile compounds (DMSD) #> 55 Same as Wania et al. 2002 (ref0019) #> 56 Partial least squares model for KOA using CoMFA method for generating descriptors. CoMFA creates a 3D lattice and cacluates the steric and electrostatic interaction energies at each lattice point. Leave-one-out cross validation used. Training and validation data from Harner and Mackay 1995 (ref0001) and Harner and Bidleman 1996 (ref0002). #> 57 Partial least squares model for KOA using COMSIA method for generating descriptors. COMSIA creates a 3D lattice and uses similarity functions fuctions with 5 descriptor fields: steric, electrostatic, hydrophobic, hydrogen bond-donor, and hydrogen bond-acceptor. Leave-one-out cross validation used. Training and validation data from Harner and Mackay 1995 (ref0001) and Harner and Bidleman 1996 (ref0002). #> 58 Multiple linear regression for KOA using DRAGON descriptors. The final model uses 2 descriptors. Model is based on data from Harner and Bidleman 1996 (ref0002) and Chen et al. 2002b (ref0016). Model assessed using leave-one-out cross validation. #> 59 Partial least squares analysis using substrucutral fragments obtained from SYBYL-X 2.1 HQSAR. Model is based on data from Harner and Bidleman 1996 (ref0002) and Chen et al. 2002b (ref0016). #> 60 Desorption kinetics technique. Same method as Ha and Kwon 2010. The droplet was directly sampled and analysed using GC with an electron capture detector. #> 61 Continuum solvation model (SM5.4) based applied using AM1 Hamiltonian parameterization to derive the dGo, which is then used to calculate the log KOA. #> 62 Same as Wania et al. 2002 (ref0019) #> 63 Mulitiple linear regression model for KOA using Abraham descriptors. Model is capable of predicting log KOA at different temperautres. Training and validation data obtained from Harner and Mackay 1995 (ref0001), Harner and Bidleman 1996 (ref0002), Harner and Bidleman 1998 (ref0008), Thuens et al. 2008 (ref0038), Harner et al. 2000 (ref0010), Shoeib and Harner 2002 (ref0007), Kömp and McLachlan 1997 (ref0004), Abraham et al. 2001 (ref0013), Su et al. 2002 (ref0018), Odabasi et al. 2006b (ref0032), Wania et al. 2002 (ref0019), Gruber et al. 1997 (ref0005), Zhang et al. 2009 (ref0043), Lei et al. 2004 (ref0022), Pinsuwan et al. 1995 (ref0099), Pegoraro et al. 2015 (ref0053), Ha and Kwon 2010 (ref0044), Goss et al. 2006 (ref0030), Xu et al. 2014, Li et al. 2003, and Abraham and Acree 2008. #> 64 Different volumes of octanol solution are added to separate vials. The headspace of each vial is sampled. A plot of 1/signal to the phase ratio of octanol and air yields the KOA from the intercept and slope. #> 65 Partial least squares model for KOA was developed using 9 Molecular Orbital PACkage (MOPAC) quantum chemical descriptors and theoretical descriptors from CS ChemOffice. Model is capable of predicting log KOA at different temperautres. Data from Harner and Shoeib 2002 (ref0017) was used to train the model. Model validation done by comparing model performance whne 8 KOA values are exluded. #> 66 Same methods used by Shoeib and Harner 2002 (ref0007). #> 67 Continuum solvation model (SM5.4) based applied using PM3 Hamiltonian parameterization to derive the dGo, which is then used to calculate the log KOA. #> 68 Same as Bhatia and Sandler 1995 (ref0072) #> 69 Extrapolation of the standard Gibbs energy from the partial pressure of the solution at varying mole ratios. #> 70 Extrapolation of the standard Gibbs energy from the partial pressure of the solution at varying mole ratios. #> 71 Uses the monometric Ben-Naim/Baer-type apparatus. #> 72 Uses the monometric Van Slyke-Neil blood gas apparatus. #> 73 Uses the monometric modified Morrison-Billett apparatus. #> 74 Octanol is used to fill a packed column. The sample compounds are injected into the column with reference and standard compounds. The activity of the reference compound in octanol is already known. Given the net retention time, the activity coefficient of the solutes in octanol can be determined. Analysis ooccured using gas-liquid chromatography with FID. #> 75 The vapour phase of a sealed thermostatic cell is sampled and analysed using GC-FID. #> 76 Automatic headspace analyser with GC-FID. 2 mL of solvent was placed in sample flasks and stoppered. 5 uL of solute test mixture injected using syringe. After 2-15 hours of equilibration, the gas phase was analyzed. A reference system using n-octane in squalene was used to calculate K solvent-air. #> 77 Modified method from Hussam and Carr 1985. Additional termo-control system added for the glassbulb containing the gas/liquid standard. #> 78 Same method as described in Park et al. (ref0076) #> 79 UNIFAC is a functional group activity coefficient model. #> 80 MOSCED stands for Modified Separation of Cohesive Energy Density. It is a solvation theory based model. #> 81 Universal solvation model based on density (SMD) applied using density functional M11 to derive the dGo, which is then used to calculate the log KOA. Calculations completed using Gausian 16 quantum package. Results were compared to KOA values reported in Mackay et al. 2006. Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals. Temperature assumed to be 25 C. #> 82 Universal solvation model based on density (SMD) applied using density functional B3LYP to derive the dGo, which is then used to calculate the log KOA. Calculations completed using Gausian 16 quantum package. Results were compared to KOA values reported in Mackay et al. 2006. Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals. Temperature assumed to be 25 C. #> 83 Universal solvation model based on density (SMD) applied using density functional M06-2X to derive the dGo, which is then used to calculate the log KOA. Calculations completed using Gausian 16 quantum package. Results were compared to KOA values reported in Mackay et al. 2006. Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals. Temperature assumed to be 25 C. #> 84 Same method as described in Park et al. (ref0076) #> 85 Experimental apparatus setup adopted from Leroi et al. 1977. A controlled stream of gas bubbles are passed through an equilibration container containing octanol. The gas outlet is collected and anlysed on a GC-FID. #> 86 Same gas-stripping method as described in Fukuchi et al. 1999 #> 87 DFT based continuum solvation model (SM5.42R) with rigid geometries, using the Becke–Perdew–Wang-1991 ~BPW91! exchange-correlation functional in the Kohn–Sham Hamiltonian with the MIDI!6D basis set to derive dGo, which is then used to calculate the log KOA. #> 88 DFT based continuum solvation model (SM5.42R) with rigid geometries, using the Becke–Perdew–Wang-1991 ~BPW91! exchange-correlation functional in the Kohn–Sham Hamiltonian with the Double-Zeta-Valence Polarized (DZVP) basis set to derive dGo, which is then used to calculate the log KOA. #> 89 dimensionless HLC is the KAW #> 90 KOW and KAW are QSAR values #> 91 Same as Hiatt 1997 (ref0006) #> 92 Multiple linear regression model for KOA of CBs using molecular connectivity indexes. The final model uses 1 descriptors. KOA data from Harner and Bidleman 1998 (ref0008), Harner et al. 2000 (ref0010) and Harner and Shoeib 2002 (ref0017) used. There is no indication of a training set and validation set used. #> 93 Multiple linear regression model for KOA of PBDEs using molecular connectivitiy indexes. The final model uses 2 descriptors. KOA data from Harner and Bidleman 1998 (ref0008), Harner et al. 2000 (ref0010) and Harner and Shoeib 2002 (ref0017) used. There is no indication of a training set and validation set used. #> 94 Multiple linear regression model for KOA of PAHs using molecular connectivitiy indexes. The final model uses 1 descriptors. KOA data from Harner and Bidleman 1998 (ref0008), Harner et al. 2000 (ref0010) and Harner and Shoeib 2002 (ref0017) used. There is no indication of a training set and validation set used. #> 95 Multiple linear regression model for KOA of PCDD/Fs using molecular connectivitiy indexes. The final model uses 1 descriptors. KOA data from Harner and Bidleman 1998 (ref0008), Harner et al. 2000 (ref0010) and Harner and Shoeib 2002 (ref0017) used. There is no indication of a training set and validation set used. #> 96 DFT based continuum solvation model (SM5.42R) with rigid geometries, using the Becke–Perdew–Wang-1991 ~BPW91! exchange-correlation functional in the Kohn–Sham Hamiltonian with the 6-31G* basis set to derive dGo, which is then used to calculate the log KOA. #> 97 Same method as described in Park et al. (ref0076) #> 98 Photomultiplier directed at a fixed amount of gaseous Xe. The volume of gas present before and after equilibrium is used to dtermine KOA. #> 99 DFT based continuum solvation model (SM5.42R) with rigid geometries, using AM1 Hamiltonian parameterization to derive dGo, which is then used to calculate the log KOA. #> 100 Same as Wania et al. 2002 (ref0019) #> 101 Same as Wania et al. 2002 (ref0019) #> 102 Same as Wania et al. 2002 (ref0019) #> 103 DFT based continuum solvation model (SM5.42R) with rigid geometries, using PM3 Hamiltonian parameterization to derive dGo, which is then used to calculate the log KOA. #> 104 UPPER model uses geometric descriptors and molecular descriptors to predict a whole range of phys-chem properties. Molecular descriptors (heat of boiling and melting, molar volume and aqueous activity constant) are obtained using additive-fragment approach. Geometric properties used are related the the entropy of the molecule: molecular symmetry, flexibility and eccentricity. Phys-chem properties relate to each other linearly or via thermodynamic relationships, and eventually allows for KOA to be calculated. Model assessed against experimental values. These experimental values appeear to be calculated from experimental KOW and HLC values from Dannenfelser et al. 1991. #> 105 Calculated from the KOW and KAW #> 106 COSMOtherm model with TZVPD-FINE parameterization used to estimate the KOA. Model assessed Harner and Bidleman 1998 (ref0008), Odabasi et al. 2006b (ref0032), and Ma et al. 2009. #> 107 Ordinary linear regression model for KOA of PBDEs using molecular descriptors from DRAGON, and four quantum chemical descriptors. Strucutures optimized using the HYPERCHEM program. Training and validation data from Harner and Shoeib 2002 (ref0017), Wania et al. 2002 (ref0019), and Gouin and Harner 2003. #> 108 SM8AD solvation model used to calculate dGo which is then used to calculate the KOA. Results are compared against data from Harner and Mackay 1995 (ref0001), Harner and Bidleman 1996 (ref0002), Gruber et al. 1997 (ref0005), Kömp and McLachlan 1997 (ref0004), Harner and Bidleman 1998 (ref0008), Zhang et al. 1999 (ref0009), Harner et al. 2000 (ref0010), Abraham et al. 2001 (ref0013), Treves et al. 2001 (ref0014), Harner and Shoeib 2002 (ref0017), Shoeib and Harner 2002 (ref0007), Su et al. 2002 (ref0018), Wania et al. 2002 (ref0019), Lei et al. 2004 (ref0022), Odabasi et al. 2006b (ref0032), Thuens et al. 2008 (ref0038), Dreyer et al. 2009 (ref0041), Hongxia et al. 2009 (ref0042), and Zhao et al. 2010 (ref0045). #> 109 MR-GC-RT technique using equation 7 in the paper. Calibration for PCNs and CBs done separately. #> 110 MR-GC-RT technique using equation 7 in the paper calibrated for both PCNs and CBs together. #> 111 Directly measured KOA values regressed against retention time indices (RTI) to produce 2 linear equations (equation 2 in paper), based on the amount of Cl substitutions. RTIs of other PCDDs and PCDFs were indirectly determined using these equations. #> 112 Applies equation 2 from Harner et al. 2000 (ref0010) to indirectly determine the KOA of PCDD/Fs. #> 113 Same methods used by Harner et al. 2000 (ref0010) #> 114 A known quantity of solute is added to a known volume of solvent and allowed to reach equilibrium. The headspace is then analysed using GCFID. #> 115 Same as Eger et al. 1997 (ref0135) #> 116 Same as Eger et al. 1997 (ref0135) #> 117 Same as Eger et al. 1997 (ref0135) #> 118 Same as Eger et al. 1997 (ref0135) #> 119 Same as Eger et al. 1997 (ref0135) #> 120 Octanol is saturated with a gaseous analyte and transferred to an evacuated flask and concentration of the analyte in the vapour is measured. The solution is allowed to mix and the pressure is released. The concentration of the analyte is again measued. The change in concentration and the size of the flask is used to determine KOA. #> 121 dGoct is estimated from the free energy of solvation in water (dGw) and the KOW #> 122 Continuum solvation Generalized Born/surface area formulation with Merck molecular force field (MMFF). #> 123 Continuum solvation Generalized Born/surface area formulation with Optimized Potentials for Liquid Simulations force field (OPLS). #> 124 Same as Eger et al. 1997 (ref0135) #> 125 Same as Eger et al. 1997 (ref0135) #> 126 Multiple linear regression by combining MLRs for estimating Coct and Cair. The error of the model appears to be derived by comparing an estimated KOA obtained from experimental KOW and KAW values against the model predictions. #> 127 Same as Eger et al. 1997 (ref0135) #> 128 Assumed to be a multiple linear regression model for KOA various organic compounds. The descriptors are based on CODESSA PRO QSAR software and hydrogen bonding descriptors. The source of descriptors is unclear. The model is assessed against experimental Loct values, however one of the papers refrenced does not use octanol as a solvent. #> 129 MLR with Abraham Descriptors #> 130 MLR with Abraham Descriptors #> 131 Same methods used by Harner and Mackay 1995 (ref0001) and Shoeib and Harner 2002 (ref0007). #> 132 LFER equation developed using gas-stationary phase partitioning coefficients derived from GCxGC analysis. #> 133 Uses the Goss et al. ppLFER equation for olive oil- air partitioning using Abraham solute descriptors #> 134 Octanol is saturated with a gas. The depuration rate of the gas from the octanol is measured to obtain the first order rate constant and the KOA. #> 135 Model I (EPM7) #> 136 Model I (ECORR) #> 137 Model V (aPM7) #> 138 Model VI (cDFT) #> 139 Model VIII (?DFT) #> 140 Single descriptor model using ChemAxon descriptor, Cl#. The model was cross validated and leave one out technique was used to assess model performance #> 141 Single descriptor model using ChemAxon descriptor, Harary index. The model was cross validated and leave one out technique was used to assess model performance #> 142 Single descriptor model using ChemAxon descriptor, Platt index. The model was cross validated and leave one out technique was used to assess model performance #> 143 Single descriptor model using ChemAxon descriptor, Randic index. The model was cross validated and leave one out technique was used to assess model performance #> 144 Single descriptor model using ChemAxon descriptor, Refractivity. The model was cross validated and leave one out technique was used to assess model performance #> 145 Single descriptor model using ChemAxon descriptor, Szeged index. The model was cross validated and leave one out technique was used to assess model performance #> 146 Single descriptor model using ChemAxon descriptor, Wiener index. The model was cross validated and leave one out technique was used to assess model performance #> 147 Single descriptor model using ChemAxon descriptor, Hyper Wiener index. The model was cross validated and leave one out technique was used to assess model performance #> 148 Single descriptor model using ChemAxon descriptor, Wiener polarity. The model was cross validated and leave one out technique was used to assess model performance #> 149 Single descriptor model using ChemAxon descriptor, Dreiding energy. The model was cross validated and leave one out technique was used to assess model performance #> 150 Single descriptor model using ChemAxon descriptor, Solvent accessible surface area (Å2). The model was cross validated and leave one out technique was used to assess model performance #> 151 Single descriptor model using ChemAxon descriptor, molar volume (cm3). The model was cross validated and leave one out technique was used to assess model performance #> 152 Single descriptor model using ChemAxon descriptor, polarizability. The model was cross validated and leave one out technique was used to assess model performance #> 153 Single descriptor model using ChemAxon descriptor, p energy. The model was cross validated and leave one out technique was used to assess model performance #> 154 Same as Wania et al. 2002 (ref0019) #> 155 Same as Eger et al. 1997 (ref0135) #> 156 Monte Carlo analysis using BOSS 4.1. OPLSA-AA parameters were determined using PM3 single point calculations and compute scaled CM1P charges. #> 157 Octanol is saturated with a gas. The depuration rate of the gas from the octanol is measured to obtain the first order rate constant and the KOA. #> 158 Uses the EPISuite Model to estimate KOA. This paper also compares the results against other prediction techniques #> 159 Uses the SPARC model to estimate KOA. This paper also compares the results against other prediction techniques. #> 160 Uses the ABSOLV model to estimate KOA. This paper also compares the results against other prediction techniques. #> 161 Additive approach using geometric fragments. Coefficients for each fragment obtained via MLR. #> 162 Universal solvation model based on density (SMD) developed and optimized using different different theoretical calculation methods and basis sets. 100 different combinations were compared and tested to determine that HF/MIDI!6D parameterization works besttable.meth("Dynamic")#> id refID EXP.or.EST Description Detailed.Anlaysis Error.Assessment #> 1 meth0001 ref0001 1 1 1 1 #> 2 meth0002 ref0002 1 1 1 1 #> 3 meth0004 ref0004 1 1 1 0 #> 4 meth0005 ref0005 1 1 0 1 #> 5 meth0008 ref0008 1 1 1 1 #> 6 meth0010 ref0010 1 1 1 1 #> 7 meth0018 ref0017 1 1 1 1 #> 8 meth0025 ref0024 1 1 0 0 #> 9 meth0031 ref0030 1 1 1 1 #> 10 meth0039 ref0038 1 1 1 1 #> 11 meth0042 ref0041 1 1 1 1 #> 12 meth0068 ref0019 1 1 0 1 #> 13 meth0091 ref0081 1 1 0 0 #> 14 meth0092 ref0082 1 1 0 0 #> 15 meth0180 ref0057 1 1 1 1 #> 16 meth0198 ref0142 1 1 0 0 #> 17 meth0201 ref0144 1 1 0 1 #> 18 meth0224 ref0152 1 1 0 1 #> Score Ranking Type Gen_Method Method_Bin Method_Type #> 1 1.00 4 EXP FM FM Dynamic #> 2 1.00 4 EXP FM FM Dynamic #> 3 0.75 3 EXP FM FM Dynamic #> 4 0.75 3 EXP Dy-GLC-RT Dy-GLC-RT Dynamic #> 5 1.00 4 EXP FM FM Dynamic #> 6 1.00 4 EXP FM FM Dynamic #> 7 1.00 4 EXP FM FM Dynamic #> 8 0.50 2 EXP FM FM Dynamic #> 9 1.00 4 EXP FM FM Dynamic #> 10 1.00 4 EXP FM FM Dynamic #> 11 1.00 4 EXP FM FM Dynamic #> 12 0.75 3 EXP FM FM Dynamic #> 13 0.50 2 EXP GS GS Dynamic #> 14 0.50 2 EXP GS GS Dynamic #> 15 1.00 4 EXP FM FM Dynamic #> 16 0.50 2 EXP FM FM Dynamic #> 17 0.75 3 EXP Bubbler GS Dynamic #> 18 0.75 3 EXP Bubbler GS Dynamic #> Types_of_Compounds wet_dry_Octanol #> 1 CBs, PCBs, DDT dry octanol #> 2 PCBs dry octanol #> 3 PCBs dry octanol #> 4 Alkanes, Alkenes, Cyclic, Arenes, Alcohols dry octanol #> 5 PAHs, PCNs dry octanol #> 6 PCDD/Fs, PCB dry octanol #> 7 PBDEs dry octanol #> 8 PFAS dry octanol #> 9 FTOHs dry octanol #> 10 FTOHs dry octanol #> 11 FTAs, FOSA, FOSE dry octanol #> 12 Alkanes dry octanol #> 13 Ether dry octanol #> 14 Haloether dry octanol #> 15 OCPs dry octanol #> 16 Pesticides dry octanol #> 17 Triethylamine dry octanol #> 18 PAN dry octanol #> Value_Reported_As Value_Type #> 1 log KOA direct #> 2 log KOA direct #> 3 KOA direct #> 4 KOA direct #> 5 log KOA direct #> 6 log KOA direct #> 7 log KOA direct #> 8 log KOA direct #> 9 KOA direct #> 10 KOA direct #> 11 KOA direct #> 12 KOA direct #> 13 activity coefficient indirect #> 14 activity coefficient indirect #> 15 log KOA direct #> 16 log KOA direct #> 17 HLC(oct) indirect #> 18 HLC(oct) indirect #> Comments #> 1 measured KOA at -10, 0, 10 & 20 °C only reports KOA for 25 °C; linear equation used to calculate KOA at measured temperatures #> 2 measured KOA from -10 to +30 °C, paper only reports KOA for 20 °C; KOA at 25 °C caluclated using linear regression; data obtained via email from Tom Harner (PCBSUM Excel file) #> 3 measured KOA at 10, 13, 24, 35, 43 & 10 °C again, only reports KOA for 25 °C; linear equation used to determine KOA for measured temperatures #> 4 measured KOA from 20-50 °C, linear equation used to determine KOA for 25 °C #> 5 KOA measured for 0 to 40 °C; reports log KOA for 25 ° C caluclated using linear regression #> 6 measured KOA from 0 to 50 °C, paper only reports calculated KOA for 25 °C; raw data obtained via email from Tom Harner (Run_1_revised Excel File) #> 7 measured KOA from 15 to 45 °C, paper only reports KOA for 25 °C; raw data obtained via email from Tom Harner (koa_pbde_1 Excel File) #> 8 measured KOA for 0, 10 and 20 °C, paper only reports KOA for 20 °C; log KOA at 25 °C calculated using linear regression; raw data obtained via email from Tom Harner (PFAs_ Mahibas) #> 9 Paper reports all measured log KOA values in SI; raw data for KOA values obtained via email from Tom Harner (FTOH Koa for Kai) #> 10 linear equation to determine KOA at other temperatures provided #> 11 linear equation to determine KOA at other temperatures provided #> 12 Obtained via Personal Communication with Tom Harner (see koa_alkanes Excel file) #> 13 VPs calculated from Antonine constants reported in paper #> 14 VPs calculated from Antonine constants reported in paper #> 15 log KOA at other temperatures and errors obtained from personal communication with T. Harner. The paper reported log Koa values at 25C calculated by linear regression. Both directly measured KOA and the KOA calculated from the regression at 25 C are included in the database, with a note. #> 16 <NA> #> 17 <NA> #> 18 <NA> #> Full_Description #> 1 Fugacity meter or generator column technique applied. Air is first passed through a regulator and purifier. Next the air flows through a meter long thermocoil within a water bath, and then through a flow meter. The air then moves through an octanol saturation stage and to another temperature coil in aa second water bath. The octanol saturated air then moves through a U-trap to collect excess octanol condensed due to the change in temperature. The air then moves through a column containing glass wool coated with octanol solution before passing through a 5cm long TENAX absorbent trap. The spiked octanol column contains 100 uL of octanol solution (0.1-2 g/L). Traps were analysed using a thermal desporption GC with an electron capture detector. Internal standards used to account for desorption efficiency of trap and detector sensitivity. TENAX traps calibrated with solute solutions in hexane. #> 2 Fugacity meter or generator column technique applied. Compressed nitrogen passed through octanol saturation stage, during which the octanol is heated to be10 degrees higher than the measurement temperature directly on a heater. The air then moves through a cooling coil in a second water bath and excess (condensed) octanol is collected in a small trap. The air then moves through the generator column containing glass wool coated with 400 uL of octanol solution (0.2-0.5 g/L). The air then passed through a C8 adsorbent trap outside of the water bath. The trap were eluted with 5 mL of 30% DCM in petroleum ether and eluted into iso-octane and blown down to 0.2-1.0 mL. an internal standard of tribromophenyl used for volume correction. Samples analysed useing gas chromatography with an electron caputre detector. Loss during blow down determined by spiking with known amount of PCBs. Loss ranged from <10 to 25 %. Reused traps by wasking with 3 mL of 2% toluene in DCM and blown down. #> 3 Fugacity meter or generator column technique applied. The generator column was set up inside of a climate chamber. After air passes through a mass flow controller, it moves through 2 Florisil traps for purification. The air then enters the octanol saturation bottle held within the climate chamber. The air then flows through a large column containing glass wool coated with 10 mL of octanol solution (3-150 mg/L). The generator column had a diameter of 3 cm, and was 15 cm long. The air continues through a 10 g Florisil trap and a final flow meter. Traps were made of Florisil cartridge with 60-100 mesh. The trap was purified and activiated before being used. Traps are eluted with n-hexane : diethylether mixture (4:1) and blown down to 30 uL. Samples analysed using GCMS in EI mode. Internal standards were labelled PCBs. #> 4 Different volumes of octanol mixture loaded onto column. The intercept of the plot for the net retention volume/loading volume against 1/loading volume is the K value. Method can also be used to calculate the infinite diltuion activity coefficient of compounds in a solvent. #> 5 Fugacity meter or generator column technique applied. Same method as Harner et al. 1996. PAH concentration in octanol ranged from 0.2 -0.3 g/L. PCN solution contained 3.3. g/L of Halowax 1014. Analysis completed using GC ECD. #> 6 Fugacity meter or generator column technique applied. Same method as Harner et al. 1996. C18 bonded silica used for traps instead of C8. Glass beads used in generator column nstead of glass wool. Analysis completed using GC ECD. During high temperature measurements, there was condensation of octanol in the trap. a small column of activated carbon and silica mix was used to isolate the octanol. 2 mL of hexane used to elute octanol and 30 mL of toluene used to elute PCDD/Fs. #> 7 Fugacity meter or generator column technique applied. Same method as Harner et al. 2000. 15 mL of DCM:hexane used to for trap elution and volume reduced to 500 uL. #> 8 Fugacity meter or generator column technique applied. Same method as Harner et al. 2000. 15 mL of 50:50 acetone and ethyl acetate to for trap elution. Analysis done via GC electron impact mass spectrometry. #> 9 Fugacity meter or generator column technique applied. Same method as Shoeib et al. 2004 #> 10 Fugacity meter or generator column technique applied. Air flow was controlled using a flow controller attached to a PC before the air passed throught the water jacket containing the generator column. The air first passed through a purification trap of XAD-2, then glass beads coated in pure cotanol, glass beads coated with the spiked octanol and finally an XAD-2 trap. Flow was measured by the flow controller, before the air entered the generator column system. The XAD-2 trap was eluted with 50 mL of acetone and volume reduced to 200 uL and analysed via GC-MS in positive chemical ionization (PCI) mode. The calculation of KOA at a given temperature also included the temperature of the air before entering the water jacket and the temperature of the air within the water jacket. #> 11 Applies the same generator column technique as described in Thuens et al. 2008. #> 12 Same methods used by Shoeib and Harner 2002 (ref0007). #> 13 Experimental apparatus setup adopted from Leroi et al. 1977. A controlled stream of gas bubbles are passed through an equilibration container containing octanol. The gas outlet is collected and anlysed on a GC-FID. #> 14 Same gas-stripping method as described in Fukuchi et al. 1999 #> 15 Same methods used by Harner et al. 2000 (ref0010) #> 16 Same methods used by Harner and Mackay 1995 (ref0001) and Shoeib and Harner 2002 (ref0007). #> 17 Octanol is saturated with a gas. The depuration rate of the gas from the octanol is measured to obtain the first order rate constant and the KOA. #> 18 Octanol is saturated with a gas. The depuration rate of the gas from the octanol is measured to obtain the first order rate constant and the KOA.