10967/135 - QDB Compounds

QsarDB Repository

Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

ID:84
Name:Azinphos methyl
Description:
Labels:Validation
CAS:86-50-0
InChi Code:InChI=1/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.6

experimental value

2.29

Eq1: Best externally predictive model (Validation set)

2.44

Eq2: Full model, including all data (Training set)

2.51

Tab2-9: Correlation with logKow (Validation set)

3.05

Tab2-10: Correlation with logSw (Validation set)

2.43

Tab2-11: logKow and aromaticity (Validation set)

2.96

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources