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:	401
	Name:	Bromoxynil octanoate
	Description:
	Labels:	Validation
	CAS:	1689-99-2
	InChi Code:	InChI=1/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4	experimental value
3.37	Eq1: Best externally predictive model (Validation set)
3.39	Eq2: Full model, including all data (Training set)
4.58	Tab2-9: Correlation with logKow (Validation set)
4.39	Tab2-10: Correlation with logSw (Validation set)
4.38	Tab2-11: logKow and aromaticity (Validation set)
4.23	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7023932	US EPA CompTox Dashboard