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:	27
	Name:	Aniline
	Description:
	Labels:	Validation
	CAS:	62-53-3
	InChi Code:	InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.4	experimental value
1.75	Eq1: Best externally predictive model (Validation set)
1.83	Eq2: Full model, including all data (Training set)
1.39	Tab2-9: Correlation with logKow (Validation set)
1.27	Tab2-10: Correlation with logSw (Validation set)
1.81	Tab2-11: logKow and aromaticity (Validation set)
1.59	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8020090	US EPA CompTox Dashboard