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:	403
	Name:	Monolinuron
	Description:
	Labels:	Validation
	CAS:	1746-81-2
	InChi Code:	InChI=1/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)/f/h11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.2	experimental value
1.95	Eq1: Best externally predictive model (Validation set)
2.06	Eq2: Full model, including all data (Training set)
2.23	Tab2-9: Correlation with logKow (Validation set)
2.14	Tab2-10: Correlation with logSw (Validation set)
2.27	Tab2-11: logKow and aromaticity (Validation set)
2.18	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0037576	US EPA CompTox Dashboard