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:323
Name:3-(3-Chlorophenyl)-1,1-dimethylurea
Description:
Labels:Validation
CAS:587-34-8
InChi Code:InChI=1/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
1.8

experimental value

2.04

Eq1: Best externally predictive model (Validation set)

2.13

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

2.05

Tab2-9: Correlation with logKow (Validation set)

2.16

Tab2-10: Correlation with logSw (Validation set)

2.12

Tab2-11: logKow and aromaticity (Validation set)

2.21

Tab2-12: logSw and aromaticity (Validation set)