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-158
Name:2,3,4,6,3',4'-Hexachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-8(15)4-9(16)11(17)12(10)18/h1-4H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.213

experimental value

-3.44

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