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-191 | |
|---|---|---|
| Name: | 2,3,4,6,3',4',5'-Heptachlorobiphenyl | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H3Cl7/c13-5-3-8(16)11(18)12(19)9(5)4-1-6(14)10(17)7(15)2-4/h1-3H |
Properties
logPL: Liquid vapor pressure [Pa]
| Value | Source or prediction |
|---|---|
| -3.986 |
experimental value |
| -4.072 |
Eq.2: GA-PLS model (Training set) |