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:	467
	Name:	2,3,5,6-Tetrachloroaniline
	Description:
	Labels:	Training
	CAS:	3481-20-7
	InChi Code:	InChI=1/C6H3Cl4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.9	experimental value
3.17	Eq1: Best externally predictive model (Training set)
3.29	Eq2: Full model, including all data (Training set)
3.56	Tab2-9: Correlation with logKow (Training set)
3.23	Tab2-10: Correlation with logSw (Training set)
3.61	Tab2-11: logKow and aromaticity (Training set)
3.27	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID2022208	US EPA CompTox Dashboard