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:288
Name:Oxydemeton-Methyl
Description:
Labels:Validation
CAS:301-12-2
InChi Code:InChI=1/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.1

experimental value

1.06

Eq1: Best externally predictive model (Validation set)

1.8

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

0.35

Tab2-9: Correlation with logKow (Validation set)

0.47

Tab2-10: Correlation with logSw (Validation set)

0.16

Tab2-11: logKow and aromaticity (Validation set)

0.34

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources