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:	488
	Name:	3-Methyl-4-bromoaniline
	Description:
	Labels:	Validation
	CAS:	6933-10-4
	InChi Code:	InChI=1/C7H8BrN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

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

Links to External Resources

Link	Resource description
DTXSID10219383	US EPA CompTox Dashboard