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-200 | |
|---|---|---|
| Name: | 2,3,4,5,6,2',3',6'-Octachlorobiphenyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H |
Properties
logPL: Liquid vapor pressure [Pa]
| Value | Source or prediction |
|---|---|
| -4.03 |
experimental value |
| -3.886 |
Eq.2: GA-PLS model (Validation set) |