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:	338
	Name:	N-Methylbenzamide
	Description:
	Labels:	Validation
	CAS:	613-93-4
	InChi Code:	InChI=1/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)/f/h9H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.4	experimental value
1.57	Eq1: Best externally predictive model (Validation set)
1.65	Eq2: Full model, including all data (Training set)
1.34	Tab2-9: Correlation with logKow (Validation set)
1.46	Tab2-10: Correlation with logSw (Validation set)
1.56	Tab2-11: logKow and aromaticity (Validation set)
1.62	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5025570	US EPA CompTox Dashboard