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-099
Name:2,4,5,2',4'-Pentachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H5Cl5/c13-6-1-2-7(9(14)3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-2.524

experimental value

-2.759

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

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