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:PCDE-137
Name:2,3,4,5,2',4'-Hexachlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H4Cl6O/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)12(18)11(9)17/h1-4H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.7

experimental value

-3.564

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