10967/181 - QDB Compounds

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Compound

ID:175
Name:2,2'-dichlorobiphenyl
Description:Name, CAS and molfile corrected according to original data in publ. 2010. (was: 2,2'-dichloro-4-methylbiphenyl, 25512-42-9)
Labels:Training
CAS:13029-08-8
InChi Code:InChI=1S/C12H8Cl2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H

Properties

PBT_Index: PBT Index i

ValueSource or prediction
2.78

experimental value

2.562

Eq1: Full model (Training set)

2.564

Eq2: Split model (Training set)

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