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:535
Name:3-(3-Chloro-4-methylphenyl)-1-methylurea
Description:
Labels:Validation
CAS:22175-22-0
InChi Code:InChI=1/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)/f/h11-12H

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.1

experimental value

2.11

Eq1: Best externally predictive model (Validation set)

2.2

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

2.42

Tab2-9: Correlation with logKow (Validation set)

2.45

Tab2-10: Correlation with logSw (Validation set)

2.47

Tab2-11: logKow and aromaticity (Validation set)

2.48

Tab2-12: logSw and aromaticity (Validation set)