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-102
Name:2,4,5,2',6'-Pentachlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H5Cl5O/c13-6-2-1-3-7(14)12(6)18-11-5-9(16)8(15)4-10(11)17/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.69

experimental value

-2.603

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