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:	352
	Name:	3-Nitrobenzamide
	Description:
	Labels:	Training
	CAS:	645-09-0
	InChi Code:	InChI=1/C7H6N2O3/c8-7(10)5-2-1-3-6(4-5)9(11)12/h1-4H,(H2,8,10)/f/h8H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
1.76	Eq1: Best externally predictive model (Training set)
1.91	Eq2: Full model, including all data (Training set)
1.27	Tab2-9: Correlation with logKow (Training set)
1.7	Tab2-10: Correlation with logSw (Training set)
1.42	Tab2-11: logKow and aromaticity (Training set)
1.8	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID5025732	US EPA CompTox Dashboard