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-064
Name:2,3,6,4'-Tetrachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)11-9(14)5-6-10(15)12(11)16/h1-6H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-1.884

experimental value

-2.008

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