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:	479
	Name:	Oxycarboxin
	Description:
	Labels:	Validation
	CAS:	5259-88-1
	InChi Code:	InChI=1/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
2.34	Eq1: Best externally predictive model (Validation set)
2.45	Eq2: Full model, including all data (Training set)
1.27	Tab2-9: Correlation with logKow (Validation set)
2.04	Tab2-10: Correlation with logSw (Validation set)
1.27	Tab2-11: logKow and aromaticity (Validation set)
2.02	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8034792	US EPA CompTox Dashboard