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-153
Name:2,4,5,2',4',5'-Hexachlorodiphenylether
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H4Cl6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.46

experimental value

-3.748

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