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:	605
	Name:	Isouron
	Description:
	Labels:	Validation
	CAS:	55861-78-4
	InChi Code:	InChI=1/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.02	Eq1: Best externally predictive model (Validation set)
1.78	Eq2: Full model, including all data (Training set)
1.72	Tab2-9: Correlation with logKow (Validation set)
2.18	Tab2-10: Correlation with logSw (Validation set)
1.71	Tab2-11: logKow and aromaticity (Validation set)
2.16	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1042079	US EPA CompTox Dashboard