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:	642
	Name:	Chlorimuron ethyl
	Description:
	Labels:	Training
	CAS:	90982-32-4
	InChi Code:	InChI=1/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/f/h19-20H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
2.44	Eq1: Best externally predictive model (Training set)
2.61	Eq2: Full model, including all data (Training set)
2.36	Tab2-9: Correlation with logKow (Training set)
2.08	Tab2-10: Correlation with logSw (Training set)
2.39	Tab2-11: logKow and aromaticity (Training set)
2.12	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID0023955	US EPA CompTox Dashboard