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:	297
	Name:	3-(4-Fluorophenyl)-1,1-dimethylurea
	Description:
	Labels:	Training
	CAS:	332-33-2
	InChi Code:	InChI=1/C9H11FN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.4	experimental value
1.61	Eq1: Best externally predictive model (Training set)
1.72	Eq2: Full model, including all data (Training set)
1.51	Tab2-9: Correlation with logKow (Training set)
1.71	Tab2-10: Correlation with logSw (Training set)
1.62	Tab2-11: logKow and aromaticity (Training set)
1.78	Tab2-12: logSw and aromaticity (Training set)