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:174
Name:2,3,3',4',5'-pentachlorobiphenyl
Description:(PCB 122) CAS and molfile corrected according to original data in publ. 2010. (was: 25429-29-2)
Labels:Training
CAS:76842-07-4
InChi Code:InChI=1S/C12H5Cl5/c13-8-3-1-2-7(11(8)16)6-4-9(14)12(17)10(15)5-6/h1-5H

Properties

PBT_Index: PBT Index i

ValueSource or prediction
5.02

experimental value

4.479

Eq1: Full model (Training set)

4.509

Eq2: Split model (Training set)

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