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-52
Name:1,2,3,5,7-Pentachloronaphtalene
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C10H3Cl5/c11-4-1-6-5(7(12)2-4)3-8(13)10(15)9(6)14/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.16

experimental value

-2.434

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