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:	590
	Name:	Bifenox
	Description:
	Labels:	Validation
	CAS:	42576-02-3
	InChi Code:	InChI=1/C14H9Cl2NO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16/h2-7H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.7	experimental value
3.38	Eq1: Best externally predictive model (Validation set)
3.48	Eq2: Full model, including all data (Training set)
3.58	Tab2-9: Correlation with logKow (Validation set)
4	Tab2-10: Correlation with logSw (Validation set)
3.61	Tab2-11: logKow and aromaticity (Validation set)
3.99	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1040320	US EPA CompTox Dashboard