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:180
Name:metolachlor
Description:
Labels:Validation
CAS:51218-45-2
InChi Code:InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
1.13

experimental value

0.409

Eq1: Full model (Training set)

0.303

Eq2: Split model (Validation set)

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