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:	290
	Name:	Bromacil
	Description:
	Labels:	Validation
	CAS:	314-40-9
	InChi Code:	InChI=1/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.7	experimental value
1.76	Eq1: Best externally predictive model (Validation set)
1.87	Eq2: Full model, including all data (Training set)
2.12	Tab2-9: Correlation with logKow (Validation set)
2.18	Tab2-10: Correlation with logSw (Validation set)
1.82	Tab2-11: logKow and aromaticity (Validation set)
1.96	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4022020	US EPA CompTox Dashboard