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:	632
	Name:	4-Phenoxylphenylurea
	Description:
	Labels:	Validation
	CAS:	78508-44-8
	InChi Code:	InChI=1/C13H12N2O2/c14-13(16)15-10-6-8-12(9-7-10)17-11-4-2-1-3-5-11/h1-9H,(H3,14,15,16)/f/h15H,14H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
2.78	Eq1: Best externally predictive model (Validation set)
2.86	Eq2: Full model, including all data (Training set)
2.54	Tab2-9: Correlation with logKow (Validation set)
2.62	Tab2-10: Correlation with logSw (Validation set)
2.74	Tab2-11: logKow and aromaticity (Validation set)
2.77	Tab2-12: logSw and aromaticity (Validation set)