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:	517
	Name:	Chlorotoluron
	Description:
	Labels:	Training
	CAS:	15545-48-9
	InChi Code:	InChI=1/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
2.21	Eq1: Best externally predictive model (Training set)
2.28	Eq2: Full model, including all data (Training set)
2.3	Tab2-9: Correlation with logKow (Training set)
2.77	Tab2-10: Correlation with logSw (Training set)
2.33	Tab2-11: logKow and aromaticity (Training set)
2.77	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID8052853	US EPA CompTox Dashboard