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:577
Name:3-(3,5-Dimethylphenyl)-1,1-dimethylurea
Description:
Labels:Validation
CAS:36627-56-2
InChi Code:InChI=1/C11H16N2O/c1-8-5-9(2)7-10(6-8)12-11(14)13(3)4/h5-7H,1-4H3,(H,12,14)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.7

experimental value

2.07

Eq1: Best externally predictive model (Validation set)

2.12

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

1.99

Tab2-9: Correlation with logKow (Validation set)

2.09

Tab2-10: Correlation with logSw (Validation set)

2.03

Tab2-11: logKow and aromaticity (Validation set)

2.13

Tab2-12: logSw and aromaticity (Validation set)