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:	426
	Name:	Butylate
	Description:
	Labels:	Validation
	CAS:	2008-41-5
	InChi Code:	InChI=1/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.14	Eq1: Best externally predictive model (Validation set)
2.13	Eq2: Full model, including all data (Training set)
3.38	Tab2-9: Correlation with logKow (Validation set)
2.87	Tab2-10: Correlation with logSw (Validation set)
3.01	Tab2-11: logKow and aromaticity (Validation set)
2.62	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7023936	US EPA CompTox Dashboard