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-060
Name:2,3,4,4'-Tetrachlorobiphenyl
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H6Cl4/c13-8-3-1-7(2-4-8)9-5-6-10(14)12(16)11(9)15/h1-6H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.277

experimental value

-2.259

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

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