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:	567
	Name:	Tebuthiuron
	Description:
	Labels:	Validation
	CAS:	34014-18-1
	InChi Code:	InChI=1/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.8	experimental value
1.73	Eq1: Best externally predictive model (Validation set)
1.84	Eq2: Full model, including all data (Training set)
1.81	Tab2-9: Correlation with logKow (Validation set)
1.91	Tab2-10: Correlation with logSw (Validation set)
1.8	Tab2-11: logKow and aromaticity (Validation set)
1.89	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3024316	US EPA CompTox Dashboard