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:	341
	Name:	4-Methylbenzamide
	Description:
	Labels:	Validation
	CAS:	619-55-6
	InChi Code:	InChI=1/C8H9NO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H2,9,10)/f/h9H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.8	experimental value
1.68	Eq1: Best externally predictive model (Validation set)
1.76	Eq2: Full model, including all data (Training set)
1.54	Tab2-9: Correlation with logKow (Validation set)
1.61	Tab2-10: Correlation with logSw (Validation set)
1.75	Tab2-11: logKow and aromaticity (Validation set)
1.77	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2060705	US EPA CompTox Dashboard