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: | PCDE-157 | |
|---|---|---|
| Name: | 2,3,4,3',4',5'-Hexachlorodiphenylether | |
| Description: | ||
| Labels: | Training | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H4Cl6O/c13-6-1-2-9(12(18)11(6)17)19-5-3-7(14)10(16)8(15)4-5/h1-4H |
Properties
logPL: Liquid vapor pressure [Pa]
| Value | Source or prediction |
|---|---|
| -3.93 |
experimental value |
| -3.816 |
Eq.2: GA-PLS model (Training set) |