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-116
Name:2,3,4,5,6-Pentachlorobiphenyl
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.637

experimental value

-2.785

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