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:	425
	Name:	Siduron
	Description:
	Labels:	Validation
	CAS:	1982-49-6
	InChi Code:	InChI=1/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)/f/h15-16H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.61	Eq1: Best externally predictive model (Validation set)
2.63	Eq2: Full model, including all data (Training set)
3.07	Tab2-9: Correlation with logKow (Validation set)
3.09	Tab2-10: Correlation with logSw (Validation set)
2.98	Tab2-11: logKow and aromaticity (Validation set)
3.01	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7032474	US EPA CompTox Dashboard