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:	308
	Name:	Pentachloroaniline
	Description:
	Labels:	Validation
	CAS:	527-20-8
	InChi Code:	InChI=1/C6H2Cl5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.6	experimental value
3.49	Eq1: Best externally predictive model (Validation set)
3.56	Eq2: Full model, including all data (Training set)
3.95	Tab2-9: Correlation with logKow (Validation set)
3.69	Tab2-10: Correlation with logSw (Validation set)
3.94	Tab2-11: logKow and aromaticity (Validation set)
3.68	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4037584	US EPA CompTox Dashboard