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: | PCB-121 | |
|---|---|---|
| Name: | 2,3',4,5',6-Pentachlorobiphenyl | |
| Description: | ||
| Labels: | Validation | |
| CAS: | ||
| InChi Code: | InChI=1S/C12H5Cl5/c13-7-1-6(2-8(14)3-7)12-10(16)4-9(15)5-11(12)17/h1-5H |
Properties
logPL: Liquid vapor pressure [Pa]
| Value | Source or prediction |
|---|---|
| -2.317 |
experimental value |
| -2.707 |
Eq.2: GA-PLS model (Validation set) |