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-190
Name:2,3,4,5,6,3',4'-Heptachlorodiphenylether
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H3Cl7O/c13-5-2-1-4(3-6(5)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.22

experimental value

-4.16

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