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:	46
	Name:	Methoxychlor
	Description:
	Labels:	Validation
	CAS:	72-43-5
	InChi Code:	InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.9	experimental value
4.75	Eq1: Best externally predictive model (Validation set)
4.74	Eq2: Full model, including all data (Training set)
3.95	Tab2-9: Correlation with logKow (Validation set)
4.33	Tab2-10: Correlation with logSw (Validation set)
3.98	Tab2-11: logKow and aromaticity (Validation set)
4.32	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020827	US EPA CompTox Dashboard