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:	523
	Name:	Methabenzthiazuron
	Description:
	Labels:	Training
	CAS:	18691-97-9
	InChi Code:	InChI=1/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
2.15	Eq1: Best externally predictive model (Training set)
2.27	Eq2: Full model, including all data (Training set)
2.02	Tab2-9: Correlation with logKow (Training set)
2.8	Tab2-10: Correlation with logSw (Training set)
2.22	Tab2-11: logKow and aromaticity (Training set)
2.92	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID0037570	US EPA CompTox Dashboard