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:	295
	Name:	Diuron
	Description:
	Labels:	Training
	CAS:	330-54-1
	InChi Code:	InChI=1/C9H10Cl2N2O/c1-13(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
2.5	experimental value
2.33	Eq1: Best externally predictive model (Training set)
2.42	Eq2: Full model, including all data (Training set)
2.47	Tab2-9: Correlation with logKow (Training set)
2.89	Tab2-10: Correlation with logSw (Training set)
2.49	Tab2-11: logKow and aromaticity (Training set)
2.89	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID0020446	US EPA CompTox Dashboard