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:404
Name:Diamidafos
Description:
Labels:Validation
CAS:1754-58-1
InChi Code:InChI=1/C8H13N2O2P/c1-9-13(11,10-2)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,9,10,11)/f/h9-10H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.5

experimental value

1.52

Eq1: Best externally predictive model (Validation set)

1.63

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

1.01

Tab2-9: Correlation with logKow (Validation set)

1.38

Tab2-10: Correlation with logSw (Validation set)

1.14

Tab2-11: logKow and aromaticity (Validation set)

1.47

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources