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:	594
	Name:	Hexazinone
	Description:
	Labels:	Training
	CAS:	51235-04-2
	InChi Code:	InChI=1/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.72	Eq1: Best externally predictive model (Training set)
1.83	Eq2: Full model, including all data (Training set)
1.96	Tab2-9: Correlation with logKow (Training set)
1.28	Tab2-10: Correlation with logSw (Training set)
1.67	Tab2-11: logKow and aromaticity (Training set)
1.09	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID4024145	US EPA CompTox Dashboard