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:	32
	Name:	3-Methylphenylurea
	Description:
	Labels:	Validation
	CAS:	63-99-0
	InChi Code:	InChI=1/C8H10N2O/c1-6-3-2-4-7(5-6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)/f/h10H,9H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.6	experimental value
1.7	Eq1: Best externally predictive model (Validation set)
1.79	Eq2: Full model, including all data (Training set)
1.61	Tab2-9: Correlation with logKow (Validation set)
1.7	Tab2-10: Correlation with logSw (Validation set)
1.77	Tab2-11: logKow and aromaticity (Validation set)
1.82	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1075351	US EPA CompTox Dashboard