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:	547
	Name:	Iprobenfos
	Description:
	Labels:	Validation
	CAS:	26087-47-8
	InChi Code:	InChI=1/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
2.65	Eq1: Best externally predictive model (Validation set)
2.67	Eq2: Full model, including all data (Training set)
2.88	Tab2-9: Correlation with logKow (Validation set)
2.35	Tab2-10: Correlation with logSw (Validation set)
2.8	Tab2-11: logKow and aromaticity (Validation set)
2.31	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7058040	US EPA CompTox Dashboard