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-153
Name:2,4,5,2',4',5'-Hexachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.165

experimental value

-3.446

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

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