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:	309
	Name:	3,4-Dinitrobenzoic Acid
	Description:
	Labels:	Validation
	CAS:	528-45-0
	InChi Code:	InChI=1/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.93	Eq1: Best externally predictive model (Validation set)
2.12	Eq2: Full model, including all data (Training set)
1.83	Tab2-9: Correlation with logKow (Validation set)
1.67	Tab2-10: Correlation with logSw (Validation set)
1.86	Tab2-11: logKow and aromaticity (Validation set)
1.71	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1060180	US EPA CompTox Dashboard