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:	136
	Name:	3-Trifluoromethylaniline
	Description:
	Labels:	Validation
	CAS:	98-16-8
	InChi Code:	InChI=1/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
1.36	Eq1: Best externally predictive model (Validation set)
1.51	Eq2: Full model, including all data (Training set)
2.23	Tab2-9: Correlation with logKow (Validation set)
1.72	Tab2-10: Correlation with logSw (Validation set)
2.35	Tab2-11: logKow and aromaticity (Validation set)
1.84	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9024512	US EPA CompTox Dashboard