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

Value	Source 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)