10967/121 - QDB Compounds

QsarDB Repository

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-139
Name:2,3,4,6,2',4'-Hexachlorobiphenyl
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H4Cl6/c13-5-1-2-6(7(14)3-5)10-8(15)4-9(16)11(17)12(10)18/h1-4H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.92

experimental value

-2.968

Eq.2: GA-PLS model (Validation set)