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:	232
	Name:	Fenitrothion
	Description:
	Labels:	Validation
	CAS:	122-14-5
	InChi Code:	InChI=1/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
2.58	Eq1: Best externally predictive model (Validation set)
2.71	Eq2: Full model, including all data (Training set)
2.85	Tab2-9: Correlation with logKow (Validation set)
2.91	Tab2-10: Correlation with logSw (Validation set)
2.79	Tab2-11: logKow and aromaticity (Validation set)
2.86	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4032613	US EPA CompTox Dashboard