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-167
Name:2,4,5,3',4',5'-Hexachlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H4Cl6O/c13-6-3-8(15)11(4-7(6)14)19-5-1-9(16)12(18)10(17)2-5/h1-4H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.64

experimental value

-3.889

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