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:	33
	Name:	Phenylurea
	Description:
	Labels:	Validation
	CAS:	64-10-8
	InChi Code:	InChI=1/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)/f/h9H,8H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.4	experimental value
1.51	Eq1: Best externally predictive model (Validation set)
1.63	Eq2: Full model, including all data (Training set)
1.32	Tab2-9: Correlation with logKow (Validation set)
1.45	Tab2-10: Correlation with logSw (Validation set)
1.55	Tab2-11: logKow and aromaticity (Validation set)
1.61	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8042507	US EPA CompTox Dashboard