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-171
Name:2,3,4,6,2',3',4'-Heptachlorobiphenyl
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.727

experimental value

-3.555

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