10967/121 - QDB Compounds

QsarDB Repository

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:PBDE-012
Name:3,4-Dibromodiphenylether
Description:
Labels:Training
CAS:
InChi Code:InChI=1S/C12H8Br2O/c13-11-7-6-10(8-12(11)14)15-9-4-2-1-3-5-9/h1-8H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-1.924

experimental value

-1.778

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