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:	26
	Name:	4-Nitrobenzoic acid
	Description:
	Labels:	Validation
	CAS:	62-23-7
	InChi Code:	InChI=1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.84	Eq1: Best externally predictive model (Validation set)
1.99	Eq2: Full model, including all data (Training set)
1.98	Tab2-9: Correlation with logKow (Validation set)
2.51	Tab2-10: Correlation with logSw (Validation set)
2.08	Tab2-11: logKow and aromaticity (Validation set)
2.57	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3020966	US EPA CompTox Dashboard