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:129
Name:malathion
Description:
Labels:Validation
CAS:121-75-5
InChi Code:InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.42

experimental value

-1.088

Eq1: Full model (Training set)

-1.192

Eq2: Split model (Validation set)

Links to External Resources