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:	62
	Name:	Isophorone
	Description:
	Labels:	Validation
	CAS:	78-59-1
	InChi Code:	InChI=1/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.4	experimental value
1.68	Eq1: Best externally predictive model (Validation set)
1.7	Eq2: Full model, including all data (Training set)
1.86	Tab2-9: Correlation with logKow (Validation set)
1.53	Tab2-10: Correlation with logSw (Validation set)
1.58	Tab2-11: logKow and aromaticity (Validation set)
1.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8020759	US EPA CompTox Dashboard