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-084
Name:2,3,6,2',3'-Pentachlorobiphenyl
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H5Cl5/c13-7-4-5-9(15)12(17)10(7)6-2-1-3-8(14)11(6)16/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.434

experimental value

-2.067

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