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:	568
	Name:	Isoproturon
	Description:
	Labels:	Validation
	CAS:	34123-59-6
	InChi Code:	InChI=1/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
2.26	Eq1: Best externally predictive model (Validation set)
2.3	Eq2: Full model, including all data (Training set)
2.59	Tab2-9: Correlation with logKow (Validation set)
2.78	Tab2-10: Correlation with logSw (Validation set)
2.58	Tab2-11: logKow and aromaticity (Validation set)
2.77	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1042077	US EPA CompTox Dashboard