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-077
Name:3,3',4,4'-Tetrachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.657

experimental value

-2.513

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

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