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:	531
	Name:	3-(3-Chlorophenyl)-1-methylurea
	Description:
	Labels:	Validation
	CAS:	20940-42-5
	InChi Code:	InChI=1/C8H9ClN2O/c1-10-8(12)11-7-4-2-3-6(9)5-7/h2-5H,1H3,(H2,10,11,12)/f/h10-11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
1.94	Eq1: Best externally predictive model (Validation set)
2.04	Eq2: Full model, including all data (Training set)
2.16	Tab2-9: Correlation with logKow (Validation set)
2.2	Tab2-10: Correlation with logSw (Validation set)
2.25	Tab2-11: logKow and aromaticity (Validation set)
2.27	Tab2-12: logSw and aromaticity (Validation set)