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:	639
	Name:	Isoxaben
	Description:
	Labels:	Validation
	CAS:	82558-50-7
	InChi Code:	InChI=1/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)/f/h19H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
3.2	Eq1: Best externally predictive model (Validation set)
2.93	Eq2: Full model, including all data (Training set)
3.28	Tab2-9: Correlation with logKow (Validation set)
3.7	Tab2-10: Correlation with logSw (Validation set)
3.26	Tab2-11: logKow and aromaticity (Validation set)
3.66	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8024159	US EPA CompTox Dashboard