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:	316
	Name:	3-Nitrophenol
	Description:
	Labels:	Validation
	CAS:	554-84-7
	InChi Code:	InChI=1/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.72	Eq1: Best externally predictive model (Validation set)
1.86	Eq2: Full model, including all data (Training set)
2.05	Tab2-9: Correlation with logKow (Validation set)
1.5	Tab2-10: Correlation with logSw (Validation set)
2.23	Tab2-11: logKow and aromaticity (Validation set)
1.67	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2025765	US EPA CompTox Dashboard