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:	340
	Name:	3,5-Dinitroaniline
	Description:
	Labels:	Validation
	CAS:	618-87-1
	InChi Code:	InChI=1/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
1.85	Eq1: Best externally predictive model (Validation set)
2.03	Eq2: Full model, including all data (Training set)
1.98	Tab2-9: Correlation with logKow (Validation set)
2.07	Tab2-10: Correlation with logSw (Validation set)
2.05	Tab2-11: logKow and aromaticity (Validation set)
2.12	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0044151	US EPA CompTox Dashboard