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:67
Name:1,2,3-trichloropropane
Description:
Labels:Validation
CAS:96-18-4
InChi Code:InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

Properties

PBT_Index: PBT Index i

ValueSource or prediction
0.33

experimental value

0.384

Eq1: Full model (Training set)

0.415

Eq2: Split model (Validation set)

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