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:	183
	Name:	4-Methylaniline
	Description:
	Labels:	Validation
	CAS:	106-49-0
	InChi Code:	InChI=1/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
1.98	Eq1: Best externally predictive model (Validation set)
2.03	Eq2: Full model, including all data (Training set)
1.67	Tab2-9: Correlation with logKow (Validation set)
1.68	Tab2-10: Correlation with logSw (Validation set)
1.99	Tab2-11: logKow and aromaticity (Validation set)
1.92	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6021872	US EPA CompTox Dashboard