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:PCDF-114
Name:2,3,4,7,8-Pentachlorodibenzofuran
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.71

experimental value

-4.069

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

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