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:PCB-172
Name:2,3,4,5,2',3',5'-Heptachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.856

experimental value

-3.955

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