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-001
Name:2-bromodiphenylether
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H9BrO/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-0.788

experimental value

-0.206

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