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:	159
	Name:	Fenuron
	Description:
	Labels:	Validation
	CAS:	101-42-8
	InChi Code:	InChI=1/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID7037551	US EPA CompTox Dashboard