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-202
Name:2,3,5,6,2',3',5',6'-Octachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H2Cl8/c13-3-1-4(14)10(18)7(9(3)17)8-11(19)5(15)2-6(16)12(8)20/h1-2H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.28

experimental value

-3.851

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