Query Functions • koadata

The query functions are used to search the database directly and pull information from multiple tables at once.

All query functions by default will provide the following information:

CAS No. of the chemical
Chemical Name (as listed in the database)
Temperature (°C) of the K_OA value
log₁₀K_OA value
Method’s score (0 to 4)
Experimental or estimated value (EXP or EST)
Method bin (QSPR, Solvation, RT, etc.)
Citation
Note on reliability
Comments during data curation

more.info Argument

If the more.info argument is specified as TRUE, then additional columns information is also extracted from the database:

Chemical category
All chemical names/synonyms and acronyms included in the database
Molar mass of the chemical
Type of method (“Dynamic”, “Static”, “Indirect”, “EST”)
Specificity regarding the method (UPPER, COSMOtherm, SR-GC-RT, etc.)
Type of octanol (wet or dry)
Way the K_OA was original reported in the reference
Reference Group

By default the more.info argument is FALSE.

Query by CAS No.

The query.cas() function can be used to extract K_OA information regarding a specific chemical with a known CAS No. The CAS No. does not need to include hyphens (-).

# query.cas("87-82-1")
 
# query.cas("87821", more.info = T)

Query by Name

Using the query.name() function extracts K_OA information where the query matches a chemical name within the database. This search matches the names exactly to what is within the database. Only the common name as included in the database will be in the output. To include include all names from the databse in the output, more.info must be TRUE (default is FALSE).


# query.name("PCB-82") #The name does not match what is in the database.

# query.name("PCB 82")

# query.name("PCB 82", more.info = T)
 
# query.name("o,p'-DDD")
 
# query.name("3-Methylbutan-2-one")

Query by Category

K_OA data from all chemicals within a specific category can be extracted using the query.category() function. To see chemical categories in the output, ensure more.info = T. See get.categories() to obtain a list of query options.

#query.category("HCH")

#query.mass(350, 400, more.info = T)

Query by Mass

The database can be queried to find K_OA data for chemicals with a specific molar mass or within a range of molar masses using query.mass(). By default the molar mass is not included in the output, specifying more.info as TRUE will include the molar mass in the output.

#query.mass(350, 400)

#query.mass(350, 400, more.info = T)

To query a specific mass, specify the mass as both the upper and lower limit.

#query.mass(106.168, 106.168)

Query by Citation

To pull all K_OA data from a specific citation or reference you can use the query.citation() function. The queries must be exact matches to what is included in the database. To obtain a list of citations in the database, use the get.citations() function.

#query.citation("Meylan and Howard 2005")

Query by Group

The query.group() functions allows you to obtain all data from a specific research group. The function below will pull all K_OA data from the work by the Carr group.

# query.group("Carr")

##Query by Method

There are two functions that allow you to search the database by methods. The query.meth.type() function will extract all K_OA data from “Dynamic”, “Static”, Indirect“, or”EST" methods.

#query.meth.type("Static")

The query.meth() function is more specific and searches for specific experimental and estimated methods: “FM”, “QSPR”, “Dy-GLC-RT”, “HS”, “RT”, “droplet”, “Eqbm”, “Solvation”, “VP”, “GasSol”, or “GS”.

#query.meth("Solvation")
#query.meth("droplet")

Multiple/batch Queries

Except for the query.mass function, the functions allow for multiple search parameters. Simply include all search terms as a list within the query argument.

# query.cas(c("105-54-4", "319-85-7"))

# query.name(c("Dibromobisphenol A", "Barbital"))

# query.category(c("CDD", "CDF"))

# query.citation(c("Parnis et al. 2015", "Finizio et al. 1997"))

# query.group(c("Bidleman", "Chen"))