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:	233
	Name:	3-Nitroacetanilide
	Description:
	Labels:	Validation
	CAS:	122-28-1
	InChi Code:	InChI=1/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
1.95	Eq1: Best externally predictive model (Validation set)
2.08	Eq2: Full model, including all data (Training set)
1.72	Tab2-9: Correlation with logKow (Validation set)
2.08	Tab2-10: Correlation with logSw (Validation set)
1.81	Tab2-11: logKow and aromaticity (Validation set)
2.13	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5059539	US EPA CompTox Dashboard