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:	521
	Name:	Benomyl
	Description:
	Labels:	Training
	CAS:	17804-35-2
	InChi Code:	InChI=1/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)/f/h15,17H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
2.37	Eq1: Best externally predictive model (Training set)
2.48	Eq2: Full model, including all data (Training set)
2.11	Tab2-9: Correlation with logKow (Training set)
3.47	Tab2-10: Correlation with logSw (Training set)
2.18	Tab2-11: logKow and aromaticity (Training set)
3.45	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID5023900	US EPA CompTox Dashboard