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:	434
	Name:	Ethyl 1-naphthaleneacetate
	Description:
	Labels:	Validation
	CAS:	2122-70-5
	InChi Code:	InChI=1/C14H14O2/c1-2-16-14(15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,2,10H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.85	Eq1: Best externally predictive model (Validation set)
2.86	Eq2: Full model, including all data (Training set)
3.13	Tab2-9: Correlation with logKow (Validation set)
3.03	Tab2-10: Correlation with logSw (Validation set)
3.28	Tab2-11: logKow and aromaticity (Validation set)
3.14	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3034583	US EPA CompTox Dashboard