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:	556
	Name:	Dinitramine
	Description:
	Labels:	Validation
	CAS:	29091-05-2
	InChi Code:	InChI=1/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.6	experimental value
1.95	Eq1: Best externally predictive model (Validation set)
2.13	Eq2: Full model, including all data (Training set)
3.22	Tab2-9: Correlation with logKow (Validation set)
3.76	Tab2-10: Correlation with logSw (Validation set)
3.07	Tab2-11: logKow and aromaticity (Validation set)
3.62	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9040265	US EPA CompTox Dashboard