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:	294
	Name:	3-(3-Fluorophenyl)-1,1-dimethylurea
	Description:
	Labels:	Validation
	CAS:	330-39-2
	InChi Code:	InChI=1/C9H11FN2O/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
1.7	experimental value
1.56	Eq1: Best externally predictive model (Validation set)
1.67	Eq2: Full model, including all data (Training set)
1.66	Tab2-9: Correlation with logKow (Validation set)
1.82	Tab2-10: Correlation with logSw (Validation set)
1.75	Tab2-11: logKow and aromaticity (Validation set)
1.89	Tab2-12: logSw and aromaticity (Validation set)