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:	311
	Name:	3-Methylacetanilide
	Description:
	Labels:	Validation
	CAS:	537-92-8
	InChi Code:	InChI=1/C9H11NO/c1-7-4-3-5-9(6-7)10-8(2)11/h3-6H,1-2H3,(H,10,11)/f/h10H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.9	Eq1: Best externally predictive model (Validation set)
1.96	Eq2: Full model, including all data (Training set)
1.85	Tab2-9: Correlation with logKow (Validation set)
2.08	Tab2-10: Correlation with logSw (Validation set)
2	Tab2-11: logKow and aromaticity (Validation set)
2.18	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6024412	US EPA CompTox Dashboard