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:	551
	Name:	Profluralin
	Description:
	Labels:	Validation
	CAS:	26399-36-0
	InChi Code:	InChI=1/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4	experimental value
2.6	Eq1: Best externally predictive model (Validation set)
2.74	Eq2: Full model, including all data (Training set)
3.95	Tab2-9: Correlation with logKow (Validation set)
4.33	Tab2-10: Correlation with logSw (Validation set)
3.74	Tab2-11: logKow and aromaticity (Validation set)
4.14	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2044559	US EPA CompTox Dashboard