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:	532
	Name:	Metribuzin
	Description:
	Labels:	Validation
	CAS:	21087-64-9
	InChi Code:	InChI=1/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID6024204	US EPA CompTox Dashboard