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:	515
	Name:	Fensulfothion sulfone
	Description:
	Labels:	Validation
	CAS:	14255-72-2
	InChi Code:	InChI=1/C11H17O5PS2/c1-4-14-17(18,15-5-2)16-10-6-8-11(9-7-10)19(3,12)13/h6-9H,4-5H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.2	experimental value
2.68	Eq1: Best externally predictive model (Validation set)
2.78	Eq2: Full model, including all data (Training set)
2.39	Tab2-9: Correlation with logKow (Validation set)
2.72	Tab2-10: Correlation with logSw (Validation set)
2.33	Tab2-11: logKow and aromaticity (Validation set)
2.65	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID80162079	US EPA CompTox Dashboard