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:	424
	Name:	Chloroxuron
	Description:
	Labels:	Validation
	CAS:	1982-47-4
	InChi Code:	InChI=1/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)/f/h17H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.5	experimental value
3.18	Eq1: Best externally predictive model (Validation set)
3.23	Eq2: Full model, including all data (Training set)
3.35	Tab2-9: Correlation with logKow (Validation set)
3.47	Tab2-10: Correlation with logSw (Validation set)
3.43	Tab2-11: logKow and aromaticity (Validation set)
3.51	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7040287	US EPA CompTox Dashboard