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-189
Name:2,3,4,5,3',4',5'-Heptachlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H3Cl7O/c13-5-1-4(2-6(14)9(5)16)20-8-3-7(15)10(17)12(19)11(8)18/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.33

experimental value

-4.632

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