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-097
Name:2,3,2',4',5'-Pentachlorobiphenyl
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H5Cl5/c13-8-3-1-2-6(12(8)17)7-4-10(15)11(16)5-9(7)14/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.607

experimental value

-2.565

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