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:	92
	Name:	2-Nitrophenol
	Description:
	Labels:	Validation
	CAS:	88-75-5
	InChi Code:	InChI=1/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
1.71	Eq1: Best externally predictive model (Validation set)
1.85	Eq2: Full model, including all data (Training set)
1.92	Tab2-9: Correlation with logKow (Validation set)
1.91	Tab2-10: Correlation with logSw (Validation set)
2.1	Tab2-11: logKow and aromaticity (Validation set)
2.05	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1021790	US EPA CompTox Dashboard