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:	112
	Name:	2-Acetonaphthalene
	Description:
	Labels:	Validation
	CAS:	93-08-3
	InChi Code:	InChI=1/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.6	Eq1: Best externally predictive model (Validation set)
2.6	Eq2: Full model, including all data (Training set)
2.51	Tab2-9: Correlation with logKow (Validation set)
2.44	Tab2-10: Correlation with logSw (Validation set)
2.81	Tab2-11: logKow and aromaticity (Validation set)
2.66	Tab2-12: logSw and aromaticity (Validation set)