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-031
Name:2,5,4'-trichlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H7Cl3O/c13-8-1-4-10(5-2-8)16-12-7-9(14)3-6-11(12)15/h1-7H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-1.64

experimental value

-1.91

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