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:	586
	Name:	Profenofos
	Description:
	Labels:	Validation
	CAS:	41198-08-7
	InChi Code:	InChI=1/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3	experimental value
2.87	Eq1: Best externally predictive model (Validation set)
2.93	Eq2: Full model, including all data (Training set)
3.7	Tab2-9: Correlation with logKow (Validation set)
2.98	Tab2-10: Correlation with logSw (Validation set)
3.58	Tab2-11: logKow and aromaticity (Validation set)
2.92	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3032464	US EPA CompTox Dashboard