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:	231
	Name:	3,5-Dinitrobenzamide
	Description:
	Labels:	Training
	CAS:	121-81-3
	InChi Code:	InChI=1/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11)/f/h8H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
1.84	Eq1: Best externally predictive model (Training set)
2.05	Eq2: Full model, including all data (Training set)
1.3	Tab2-9: Correlation with logKow (Training set)
1.85	Tab2-10: Correlation with logSw (Training set)
1.36	Tab2-11: logKow and aromaticity (Training set)
1.88	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID0045836	US EPA CompTox Dashboard