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-172
Name:2,2′,3,3′,4,5,5′-heptachloro-1,1'-biphenyl
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H3Cl7/c13-4-1-5(9(16)7(14)2-4)6-3-8(15)11(18)12(19)10(6)17/h1-3H

Properties

logKoc: Soil organic carbon normalized sorption coefficient i

ValueSource or prediction
6.35

experimental value

6.249

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