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:	386
	Name:	Butyranilide
	Description:
	Labels:	Validation
	CAS:	1129-50-6
	InChi Code:	InChI=1/C10H13NO/c1-2-6-10(12)11-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H,11,12)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.97	Eq1: Best externally predictive model (Validation set)
2.01	Eq2: Full model, including all data (Training set)
2.08	Tab2-9: Correlation with logKow (Validation set)
2.09	Tab2-10: Correlation with logSw (Validation set)
2.18	Tab2-11: logKow and aromaticity (Validation set)
2.16	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9061544	US EPA CompTox Dashboard