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:	317
	Name:	Neburon
	Description:
	Labels:	Validation
	CAS:	555-37-3
	InChi Code:	InChI=1/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)/f/h15H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.4	experimental value
2.74	Eq1: Best externally predictive model (Validation set)
2.79	Eq2: Full model, including all data (Training set)
3.16	Tab2-9: Correlation with logKow (Validation set)
3.41	Tab2-10: Correlation with logSw (Validation set)
3.08	Tab2-11: logKow and aromaticity (Validation set)
3.33	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4042200	US EPA CompTox Dashboard