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:65
Name:2,4,5-trichlorophenol
Description:
Labels:Validation
CAS:95-95-4
InChi Code:InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

Properties

PBT_Index: PBT Index i

ValueSource or prediction
1.1

experimental value

1.213

Eq1: Full model (Training set)

1.175

Eq2: Split model (Validation set)

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