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:	395
	Name:	Atratone
	Description:
	Labels:	Validation
	CAS:	1610-17-9
	InChi Code:	InChI=1/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/f/h10-11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
2.19	Eq1: Best externally predictive model (Validation set)
2.3	Eq2: Full model, including all data (Training set)
2.47	Tab2-9: Correlation with logKow (Validation set)
1.98	Tab2-10: Correlation with logSw (Validation set)
2.47	Tab2-11: logKow and aromaticity (Validation set)
2.01	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0037493	US EPA CompTox Dashboard