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:	637
	Name:	Thiameturon-methyl
	Description:
	Labels:	Training
	CAS:	79277-27-3
	InChi Code:	InChI=1/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)/f/h15,17H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.81	Eq1: Best externally predictive model (Training set)
2.04	Eq2: Full model, including all data (Training set)
1.78	Tab2-9: Correlation with logKow (Training set)
2.49	Tab2-10: Correlation with logSw (Training set)
1.84	Tab2-11: logKow and aromaticity (Training set)
2.5	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID1024124	US EPA CompTox Dashboard