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-201 | |
|---|---|---|
| Name: | 2,3,4,6,2',3',5',6'-Octachlorobiphenyl | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H2Cl8/c13-3-1-6(16)11(19)12(20)7(3)8-9(17)4(14)2-5(15)10(8)18/h1-2H |
Properties
logPL: Liquid vapor pressure [Pa]
| Value | Source or prediction |
|---|---|
| -3.76 |
experimental value |
| -3.901 |
Eq.2: GA-PLS model (Training set) |