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-66
Name:1,2,3,4,6,7-Hexachloronaphtalene
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C10H2Cl6/c11-5-1-3-4(2-6(5)12)8(14)10(16)9(15)7(3)13/h1-2H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.82

experimental value

-3.268

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