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-065
Name:2,3,5,6-Tetrachlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H6Cl4O/c13-8-6-9(14)11(16)12(10(8)15)17-7-4-2-1-3-5-7/h1-6H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-1.99

experimental value

-2.181

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