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:	602
	Name:	Ethalfluralin
	Description:
	Labels:	Validation
	CAS:	55283-68-6
	InChi Code:	InChI=1/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.8	experimental value
2.47	Eq1: Best externally predictive model (Validation set)
2.62	Eq2: Full model, including all data (Training set)
3.97	Tab2-9: Correlation with logKow (Validation set)
4.07	Tab2-10: Correlation with logSw (Validation set)
3.77	Tab2-11: logKow and aromaticity (Validation set)
3.91	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8032386	US EPA CompTox Dashboard