10967/121 - QDB Compounds

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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-070
Name:2,5,3',4'-Tetrachlorobiphenyl
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H6Cl4/c13-8-2-4-10(14)9(6-8)7-1-3-11(15)12(16)5-7/h1-6H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.262

experimental value

-2.206

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

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