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-193
Name:2,3,5,6,3',4',5'-Heptachlorodiphenylether
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H3Cl7O/c13-5-1-4(2-6(14)9(5)17)20-12-10(18)7(15)3-8(16)11(12)19/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.06570000742204

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