Gajewicz, A.; Haranczyk, M.; Puzyn, T. Predicting logarithmic values of the subcooled liquid vapor pressure of halogenated persistent organic pollutants with QSPR: How different are chlorinated and brominated congeners?. Atmos. Environ. 2010, 44, 11, 1428–1436.
Compound
| ID: | PCB-170 | |
|---|---|---|
| Name: | 2,2'3,3',4,4',5-Heptachlorobiphenyl | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H |
Properties
logPL: Liquid vapor pressure [Pa]
| Value | Source or prediction |
|---|---|
| -4.066 |
experimental value |
| -4.011 |
Eq.2: GA-PLS model (Training set) |