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:493
Name:3-(4-Methylphenyl)-1,1-dimethylurea
Description:
Labels:Validation
CAS:7160-01-2
InChi Code:InChI=1/C10H14N2O/c1-8-4-6-9(7-5-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.5

experimental value

1.88

Eq1: Best externally predictive model (Validation set)

1.95

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

1.63

Tab2-9: Correlation with logKow (Validation set)

1.79

Tab2-10: Correlation with logSw (Validation set)

1.73

Tab2-11: logKow and aromaticity (Validation set)

1.86

Tab2-12: logSw and aromaticity (Validation set)