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:	349
	Name:	2,3,4-Trichloroaniline
	Description:
	Labels:	Validation
	CAS:	634-67-3
	InChi Code:	InChI=1/C6H4Cl3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
2.9	Eq1: Best externally predictive model (Validation set)
2.99	Eq2: Full model, including all data (Training set)
3.09	Tab2-9: Correlation with logKow (Validation set)
2.78	Tab2-10: Correlation with logSw (Validation set)
3.2	Tab2-11: logKow and aromaticity (Validation set)
2.88	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2022098	US EPA CompTox Dashboard