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-53
Name:1,2,3,5,8-Pentachloronaphtalene
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C10H3Cl5/c11-5-1-2-6(12)8-4(5)3-7(13)9(14)10(8)15/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.4

experimental value

-2.269

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