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:144
Name:delta-hexachlorocyclohexane
Description:
Labels:Training
CAS:319-86-8
InChi Code:InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5-,6-

Properties

PBT_Index: PBT Index i

ValueSource or prediction
1.88

experimental value

2.274

Eq1: Full model (Training set)

2.321

Eq2: Split model (Training set)

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