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:	565
	Name:	Butralin
	Description:
	Labels:	Validation
	CAS:	33629-47-9
	InChi Code:	InChI=1/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4	experimental value
3.02	Eq1: Best externally predictive model (Validation set)
3.08	Eq2: Full model, including all data (Training set)
4	Tab2-9: Correlation with logKow (Validation set)
3.78	Tab2-10: Correlation with logSw (Validation set)
3.82	Tab2-11: logKow and aromaticity (Validation set)
3.65	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3032337	US EPA CompTox Dashboard