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:	335
	Name:	2-Nitrobenzamide
	Description:
	Labels:	Validation
	CAS:	610-15-1
	InChi Code:	InChI=1/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)/f/h8H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.74	Eq1: Best externally predictive model (Validation set)
1.89	Eq2: Full model, including all data (Training set)
0.72	Tab2-9: Correlation with logKow (Validation set)
2.01	Tab2-10: Correlation with logSw (Validation set)
0.9	Tab2-11: logKow and aromaticity (Validation set)
2.09	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0025733	US EPA CompTox Dashboard