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-123
Name:2,4,3',4',5'-Pentachlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H5Cl5O/c13-6-1-2-11(8(14)3-6)18-7-4-9(15)12(17)10(16)5-7/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.02

experimental value

-2.885

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