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:PCDD-48
Name:2,3,7,8-Tetrachlorodibenzo-p-dioxin
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-3.93

experimental value

-4.005

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

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