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:	476
	Name:	Nitralin
	Description:
	Labels:	Validation
	CAS:	4726-14-1
	InChi Code:	InChI=1/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.74	Eq1: Best externally predictive model (Validation set)
2.86	Eq2: Full model, including all data (Training set)
2.55	Tab2-9: Correlation with logKow (Validation set)
3.9	Tab2-10: Correlation with logSw (Validation set)
2.43	Tab2-11: logKow and aromaticity (Validation set)
3.75	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9042203	US EPA CompTox Dashboard