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:	512
	Name:	Chlorbromuron
	Description:
	Labels:	Validation
	CAS:	13360-45-7
	InChi Code:	InChI=1/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
2.26	Eq1: Best externally predictive model (Validation set)
2.38	Eq2: Full model, including all data (Training set)
2.72	Tab2-9: Correlation with logKow (Validation set)
2.93	Tab2-10: Correlation with logSw (Validation set)
2.7	Tab2-11: logKow and aromaticity (Validation set)
2.91	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6040290	US EPA CompTox Dashboard