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-208
Name:2,2',3,3',4,5,5',6,6'-Nonachlorobiphenyl
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12HCl9/c13-2-1-3(14)7(16)4(6(2)15)5-8(17)10(19)12(21)11(20)9(5)18/h1H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.516

experimental value

-4.524

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

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