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:	447
	Name:	Mirex
	Description:
	Labels:	Validation
	CAS:	2385-85-5
	InChi Code:	InChI=1/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
6	experimental value
5.56	Eq1: Best externally predictive model (Validation set)
5.5	Eq2: Full model, including all data (Training set)
4.08	Tab2-9: Correlation with logKow (Validation set)
4.37	Tab2-10: Correlation with logSw (Validation set)
3.66	Tab2-11: logKow and aromaticity (Validation set)
4.04	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7020895	US EPA CompTox Dashboard