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:	400
	Name:	Bromoxynil
	Description:
	Labels:	Validation
	CAS:	1689-84-5
	InChi Code:	InChI=1/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.38	Eq1: Best externally predictive model (Validation set)
2.51	Eq2: Full model, including all data (Training set)
2.54	Tab2-9: Correlation with logKow (Validation set)
2.62	Tab2-10: Correlation with logSw (Validation set)
2.65	Tab2-11: logKow and aromaticity (Validation set)
2.69	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3022162	US EPA CompTox Dashboard