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:	383
	Name:	Heptachlor epoxide
	Description:
	Labels:	Training
	CAS:	1024-57-3
	InChi Code:	InChI=1/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4	experimental value
4.6	Eq1: Best externally predictive model (Training set)
4.58	Eq2: Full model, including all data (Training set)
3.89	Tab2-9: Correlation with logKow (Training set)
4.17	Tab2-10: Correlation with logSw (Training set)
3.45	Tab2-11: logKow and aromaticity (Training set)
3.83	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID1024126	US EPA CompTox Dashboard