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-127
Name:3,4,5,3',5'-Pentachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H5Cl5/c13-8-1-6(2-9(14)5-8)7-3-10(15)12(17)11(16)4-7/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.113

experimental value

-3.125

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