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-138 | |
|---|---|---|
| Name: | 2,2′,3,4,4′,5'-hexachloro-1,1'-biphenyl | |
| Description: | The chlorination pattern in Table 1 corresponds to PCB-137, the compound name uses the chlorination pattern for PCB-138. | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H |
Properties
logKoc: Soil organic carbon normalized sorption coefficient i
| Value | Source or prediction |
|---|---|
| 5.77 |
experimental value |
| 5.79 |
Eq.13: Model for soil organic carbon normalized sorption coefficient (Validation set) |