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:17
Name:hexachloroethane
Description:
Labels:Validation
CAS:67-72-1
InChi Code:InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8

Properties

PBT_Index: PBT Index i

ValueSource or prediction
2.32

experimental value

2.318

Eq1: Full model (Training set)

2.387

Eq2: Split model (Validation set)

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