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-037
Name:3,4,4'-trichlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H7Cl3O/c13-8-1-3-9(4-2-8)16-10-5-6-11(14)12(15)7-10/h1-7H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-1.86

experimental value

-2.059

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