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-032
Name:2,6,4'-trichlorodiphenylether
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H7Cl3O/c13-8-4-6-9(7-5-8)16-12-10(14)2-1-3-11(12)15/h1-7H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-1.53

experimental value

-1.462

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