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:	39
	Name:	Hexachloroethane
	Description:
	Labels:	Validation
	CAS:	67-72-1
	InChi Code:	InChI=1/C2Cl6/c3-1(4,5)2(6,7)8

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.3	experimental value
2.63	Eq1: Best externally predictive model (Validation set)
2.69	Eq2: Full model, including all data (Training set)
3.37	Tab2-9: Correlation with logKow (Validation set)
2.84	Tab2-10: Correlation with logSw (Validation set)
3	Tab2-11: logKow and aromaticity (Validation set)
2.59	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7020689	US EPA CompTox Dashboard