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-118
Name:2,4,5,3',4'-Pentachlorodiphenylether
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H5Cl5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.02

experimental value

-3.271

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