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:159
Name:Fenuron
Description:
Labels:Validation
CAS:101-42-8
InChi Code:InChI=1/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.4

experimental value

1.7

Eq1: Best externally predictive model (Validation set)

1.78

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

1.42

Tab2-9: Correlation with logKow (Validation set)

1.79

Tab2-10: Correlation with logSw (Validation set)

1.55

Tab2-11: logKow and aromaticity (Validation set)

1.88

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources