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-179 | |
|---|---|---|
| Name: | 2,2′,3,3′,5,6,6′-heptachloro-1,1'-biphenyl | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H3Cl7/c13-4-1-2-5(14)10(17)8(4)9-11(18)6(15)3-7(16)12(9)19/h1-3H |
Properties
logKoc: Soil organic carbon normalized sorption coefficient i
| Value | Source or prediction |
|---|---|
| 6.21 |
experimental value |
| 5.994 |
Eq.13: Model for soil organic carbon normalized sorption coefficient (Training set) |