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:	503
	Name:	Carbendazim (MBC)
	Description:
	Labels:	Validation
	CAS:	10605-21-7
	InChi Code:	InChI=1/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)/f/h10,12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
1.69	Eq1: Best externally predictive model (Validation set)
1.82	Eq2: Full model, including all data (Training set)
1.75	Tab2-9: Correlation with logKow (Validation set)
2.98	Tab2-10: Correlation with logSw (Validation set)
1.79	Tab2-11: logKow and aromaticity (Validation set)
2.95	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4024729	US EPA CompTox Dashboard