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-099
Name:2,4,5,2',4'-Pentabromodiphenylether
Description:
Labels:Validation
CAS:
InChi Code:InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H

Properties

logPL: Liquid vapor pressure [Pa]

ValueSource or prediction
-4.166

experimental value

-4.249

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