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-185 | |
|---|---|---|
| Name: | 2,2′,3,4,5,5′,6-heptachloro-1,1'-biphenyl | |
| Description: | The chlorination pattern in the Table 1 corresponds to PCB-178, the compound name uses chlorination pattern for PCB-185 | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H |
Properties
logKoc: Soil organic carbon normalized sorption coefficient i
| Value | Source or prediction |
|---|---|
| 6.26 |
experimental value |
| 6.049 |
Eq.13: Model for soil organic carbon normalized sorption coefficient (Training set) |