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-183
Name:2,2′,3,4,4′,5′,6-heptachloro-1,1'-biphenyl
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

Properties

logKoc: Soil organic carbon normalized sorption coefficient i

ValueSource or prediction
6.17

experimental value

6.087

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