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:	342
	Name:	4-Nitrobenzamide
	Description:
	Labels:	Validation
	CAS:	619-80-7
	InChi Code:	InChI=1/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)/f/h8H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
1.76	Eq1: Best externally predictive model (Validation set)
1.91	Eq2: Full model, including all data (Training set)
1.32	Tab2-9: Correlation with logKow (Validation set)
1.73	Tab2-10: Correlation with logSw (Validation set)
1.46	Tab2-11: logKow and aromaticity (Validation set)
1.82	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8022086	US EPA CompTox Dashboard