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:31
Name:1,2-dichloropropane
Description:
Labels:Validation
CAS:78-87-5
InChi Code:InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.01

experimental value

-0.253

Eq1: Full model (Training set)

-0.23

Eq2: Split model (Validation set)

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