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:PCN-69
Name:1,2,3,5,7,8-Hexachloronaphtalene
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C10H2Cl6/c11-4-2-6(13)8(14)7-3(4)1-5(12)9(15)10(7)16/h1-2H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.91

experimental value

-3.121

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