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-199
Name:2,3,4,5,2',3',5',6'-Octachlorodiphenylether
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H2Cl8O/c13-3-1-4(14)9(18)12(8(3)17)21-6-2-5(15)7(16)11(20)10(6)19/h1-2H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.52

experimental value

-4.643

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