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:633
Name:3-Methyl-4-fluorophenylurea
Description:
Labels:Validation
CAS:78508-45-9
InChi Code:InChI=1/C8H9FN2O/c1-5-4-6(11-8(10)12)2-3-7(5)9/h2-4H,1H3,(H3,10,11,12)/f/h11H,10H2

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.8

experimental value

1.33

Eq1: Best externally predictive model (Validation set)

1.46

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

1.79

Tab2-9: Correlation with logKow (Validation set)

1.88

Tab2-10: Correlation with logSw (Validation set)

1.91

Tab2-11: logKow and aromaticity (Validation set)

1.97

Tab2-12: logSw and aromaticity (Validation set)