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:	70
	Name:	Acenaphthene
	Description:
	Labels:	Training
	CAS:	83-32-9
	InChi Code:	InChI=1/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.9	experimental value
3.82	Eq1: Best externally predictive model (Training set)
3.79	Eq2: Full model, including all data (Training set)
3.23	Tab2-9: Correlation with logKow (Training set)
3.45	Tab2-10: Correlation with logSw (Training set)
3.48	Tab2-11: logKow and aromaticity (Training set)
3.62	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID3021774	US EPA CompTox Dashboard