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:	305
	Name:	Indane
	Description:
	Labels:	Validation
	CAS:	496-11-7
	InChi Code:	InChI=1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.6	experimental value
2.93	Eq1: Best externally predictive model (Validation set)
2.92	Eq2: Full model, including all data (Training set)
2.78	Tab2-9: Correlation with logKow (Validation set)
2.66	Tab2-10: Correlation with logSw (Validation set)
2.91	Tab2-11: logKow and aromaticity (Validation set)
2.76	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4052132	US EPA CompTox Dashboard