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-174
Name:2,3,4,5,2',3',6'-Heptachlorodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H3Cl7O/c13-4-1-2-5(14)12(9(4)17)20-7-3-6(15)8(16)11(19)10(7)18/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.14

experimental value

-3.871

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