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:PCDD-42
Name:1,3,6,8-Tetrachlorodibenzo-p-dioxin
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.24

experimental value

-3.621

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