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:	493
	Name:	3-(4-Methylphenyl)-1,1-dimethylurea
	Description:
	Labels:	Validation
	CAS:	7160-01-2
	InChi Code:	InChI=1/C10H14N2O/c1-8-4-6-9(7-5-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.88	Eq1: Best externally predictive model (Validation set)
1.95	Eq2: Full model, including all data (Training set)
1.63	Tab2-9: Correlation with logKow (Validation set)
1.79	Tab2-10: Correlation with logSw (Validation set)
1.73	Tab2-11: logKow and aromaticity (Validation set)
1.86	Tab2-12: logSw and aromaticity (Validation set)