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:	408
	Name:	Benfluralin
	Description:
	Labels:	Validation
	CAS:	1861-40-1
	InChi Code:	InChI=1/C13H16F3N3O4/c1-3-5-6-17(4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4	experimental value
2.41	Eq1: Best externally predictive model (Validation set)
2.56	Eq2: Full model, including all data (Training set)
4.08	Tab2-9: Correlation with logKow (Validation set)
4.33	Tab2-10: Correlation with logSw (Validation set)
3.87	Tab2-11: logKow and aromaticity (Validation set)
4.16	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3023899	US EPA CompTox Dashboard