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:	628
	Name:	Metsulfuron methyl
	Description:	Metasulfron methyl
	Labels:	Validation
	CAS:	74223-64-6
	InChi Code:	InChI=1/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)/f/h17,19H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.87	Eq1: Best externally predictive model (Validation set)
2.11	Eq2: Full model, including all data (Training set)
2.17	Tab2-9: Correlation with logKow (Validation set)
1.59	Tab2-10: Correlation with logSw (Validation set)
2.22	Tab2-11: logKow and aromaticity (Validation set)
1.65	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6023864	US EPA CompTox Dashboard