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:	548
	Name:	Ethofumesate
	Description:
	Labels:	Validation
	CAS:	26225-79-6
	InChi Code:	InChI=1/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
2.64	Eq1: Best externally predictive model (Validation set)
2.72	Eq2: Full model, including all data (Training set)
2.15	Tab2-9: Correlation with logKow (Validation set)
2.84	Tab2-10: Correlation with logSw (Validation set)
2.08	Tab2-11: logKow and aromaticity (Validation set)
2.77	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8034580	US EPA CompTox Dashboard