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:	103
	Name:	2-Methylnaphthalene
	Description:
	Labels:	Validation
	CAS:	91-57-6
	InChi Code:	InChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.5	experimental value
3.53	Eq1: Best externally predictive model (Validation set)
3.5	Eq2: Full model, including all data (Training set)
3.2	Tab2-9: Correlation with logKow (Validation set)
3.01	Tab2-10: Correlation with logSw (Validation set)
3.56	Tab2-11: logKow and aromaticity (Validation set)
3.29	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4020878	US EPA CompTox Dashboard