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:	630
	Name:	Flutriafol
	Description:
	Labels:	Validation
	CAS:	76674-21-0
	InChi Code:	InChI=1/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
2.78	Eq1: Best externally predictive model (Validation set)
2.88	Eq2: Full model, including all data (Training set)
2.23	Tab2-9: Correlation with logKow (Validation set)
2.62	Tab2-10: Correlation with logSw (Validation set)
2.49	Tab2-11: logKow and aromaticity (Validation set)
2.79	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8040727	US EPA CompTox Dashboard