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:	376
	Name:	2-Ethylnaphthalene
	Description:
	Labels:	Training
	CAS:	939-27-5
	InChi Code:	InChI=1/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.8	experimental value
3.73	Eq1: Best externally predictive model (Training set)
3.69	Eq2: Full model, including all data (Training set)
3.51	Tab2-9: Correlation with logKow (Training set)
3.28	Tab2-10: Correlation with logSw (Training set)
3.81	Tab2-11: logKow and aromaticity (Training set)
3.49	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID9061330	US EPA CompTox Dashboard