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-078
Name:3,4,5,3'-Tetrachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H6Cl4/c13-9-3-1-2-7(4-9)8-5-10(14)12(16)11(15)6-8/h1-6H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.502

experimental value

-2.414

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