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-37
Name:3,4,4′-trichloro-1,1'-biphenyl
Description:
Labels:
CAS:
InChi Code:InChI=1S/C12H7Cl3/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(15)7-9/h1-7H

Properties

logKoc: Soil organic carbon normalized sorption coefficient i

ValueSource or prediction
4.61

experimental value

4.211

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