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:	626
	Name:	Sethoxydim
	Description:
	Labels:	Validation
	CAS:	74051-80-2
	InChi Code:	InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
3.03	Eq1: Best externally predictive model (Validation set)
3.05	Eq2: Full model, including all data (Training set)
3.52	Tab2-9: Correlation with logKow (Validation set)
3.01	Tab2-10: Correlation with logSw (Validation set)
3.14	Tab2-11: logKow and aromaticity (Validation set)
2.75	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9024304	US EPA CompTox Dashboard