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-171 | |
|---|---|---|
| Name: | 2,2′,3,3′,4,4′,6-heptachloro-1,1'-biphenyl | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C12H3Cl7/c13-5-2-1-4(9(16)10(5)17)8-6(14)3-7(15)11(18)12(8)19/h1-3H |
Properties
logKoc: Soil organic carbon normalized sorption coefficient i
| Value | Source or prediction |
|---|---|
| 6.3 |
experimental value |
| 6.274 |
Eq.13: Model for soil organic carbon normalized sorption coefficient (Training set) |