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:	480
	Name:	3-Chloro-4-methoxyaniline
	Description:
	Labels:	Validation
	CAS:	5345-54-0
	InChi Code:	InChI=1/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
2.38	Eq1: Best externally predictive model (Validation set)
2.48	Eq2: Full model, including all data (Training set)
1.96	Tab2-9: Correlation with logKow (Validation set)
1.98	Tab2-10: Correlation with logSw (Validation set)
2.14	Tab2-11: logKow and aromaticity (Validation set)
2.12	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID00201616	US EPA CompTox Dashboard