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:	139
	Name:	Nitrobenzene
	Description:
	Labels:	Validation
	CAS:	98-95-3
	InChi Code:	InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID3020964	US EPA CompTox Dashboard