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:	145
	Name:	m-Dinitrobenzene
	Description:
	Labels:	Validation
	CAS:	99-65-0
	InChi Code:	InChI=1/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.6	experimental value
1.97	Eq1: Best externally predictive model (Validation set)
2.13	Eq2: Full model, including all data (Training set)
1.73	Tab2-9: Correlation with logKow (Validation set)
2.28	Tab2-10: Correlation with logSw (Validation set)
1.85	Tab2-11: logKow and aromaticity (Validation set)
2.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9024065	US EPA CompTox Dashboard