Zhu, M.; Gu, C.; Cheng, Y.; Ju, X.; Bian, Y.; Yang, X.; Song, Y.; Ye, M.; Wang, F.; Jiang, X. Theoretical investigation of congener-specific soil sorption of polychlorinated biphenyls by DFT computation and potent QSAR analyses. J. Soil. Sediment. 2016, 17, 35–46.
Compound
| ID: | PCB-163 | |
|---|---|---|
| Name: | 2,3,3′,4′,5,6-hexachloro-1,1'-biphenyl | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H |
Properties
logKoc: Soil organic carbon normalized sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.73 |
experimental value |
| 5.99 |
Eq.13: Model for soil organic carbon normalized sorption coefficient (Training set) |