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:	508
	Name:	3-Phenyl-1-cyclopropylurea
	Description:
	Labels:	Validation
	CAS:	13140-86-8
	InChi Code:	InChI=1/C10H12N2O/c13-10(12-9-6-7-9)11-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,11,12,13)/f/h11-12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.94	Eq1: Best externally predictive model (Validation set)
2.01	Eq2: Full model, including all data (Training set)
1.83	Tab2-9: Correlation with logKow (Validation set)
1.93	Tab2-10: Correlation with logSw (Validation set)
1.89	Tab2-11: logKow and aromaticity (Validation set)
1.98	Tab2-12: logSw and aromaticity (Validation set)