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:	362
	Name:	Bensulide
	Description:
	Labels:	Validation
	CAS:	741-58-2
	InChi Code:	InChI=1/C14H24NO4PS3/c1-12(2)18-20(21,19-13(3)4)22-11-10-15-23(16,17)14-8-6-5-7-9-14/h5-9,12-13,15H,10-11H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.5	experimental value
3.25	Eq1: Best externally predictive model (Validation set)
3.31	Eq2: Full model, including all data (Training set)
3.41	Tab2-9: Correlation with logKow (Validation set)
3.01	Tab2-10: Correlation with logSw (Validation set)
3.24	Tab2-11: logKow and aromaticity (Validation set)
2.9	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9032329	US EPA CompTox Dashboard