10967/204 - QDB Compounds

QsarDB Repository

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
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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

ValueSource or prediction
6.26

experimental value

6.049

Eq.13: Model for soil organic carbon normalized sorption coefficient (Training set)