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:	478
	Name:	Carboxin
	Description:
	Labels:	Validation
	CAS:	5234-68-4
	InChi Code:	InChI=1/C12H13NO2S/c1-9-11(16-8-7-15-9)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
2.4	experimental value
2.52	Eq1: Best externally predictive model (Validation set)
2.58	Eq2: Full model, including all data (Training set)
2.13	Tab2-9: Correlation with logKow (Validation set)
2.51	Tab2-10: Correlation with logSw (Validation set)
2.11	Tab2-11: logKow and aromaticity (Validation set)
2.48	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0023951	US EPA CompTox Dashboard