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-031
Name:2,5,4'-trichlorobiphenyl
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-1.461

experimental value

-1.518

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