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]
| Value | Source or prediction |
|---|---|
| -4.166 |
experimental value |
| -4.249 |
Eq.2: GA-PLS model (Validation set) |