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:	587
	Name:	Metamitron
	Description:
	Labels:	Validation
	CAS:	41394-05-2
	InChi Code:	InChI=1/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.2	experimental value
1.71	Eq1: Best externally predictive model (Validation set)
1.84	Eq2: Full model, including all data (Training set)
1.15	Tab2-9: Correlation with logKow (Validation set)
1.98	Tab2-10: Correlation with logSw (Validation set)
1.21	Tab2-11: logKow and aromaticity (Validation set)
1.99	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7047568	US EPA CompTox Dashboard