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:	471
	Name:	Fenobucarb
	Description:
	Labels:	Validation
	CAS:	3766-81-2
	InChi Code:	InChI=1/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID4058077	US EPA CompTox Dashboard