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:56
Name:4-(2,4-dichlorophenoxy)butyric acid
Description:Name changed according to cas and mol-file (was: 2,4-dichlorophenoxybutyric acid)
Labels:Validation
CAS:94-82-6
InChi Code:InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)

Properties

PBT_Index: PBT Index i

ValueSource or prediction
0.66

experimental value

0.777

Eq1: Full model (Training set)

0.72

Eq2: Split model (Validation set)

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