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:	96
	Name:	1-Methylnaphthalene
	Description:
	Labels:	Validation
	CAS:	90-12-0
	InChi Code:	InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.4	experimental value
3.55	Eq1: Best externally predictive model (Validation set)
3.53	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)
3.28	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020877	US EPA CompTox Dashboard