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:	537
	Name:	Bendiocarb
	Description:
	Labels:	Validation
	CAS:	22781-23-3
	InChi Code:	InChI=1/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
2.06	Eq1: Best externally predictive model (Validation set)
2.16	Eq2: Full model, including all data (Training set)
1.86	Tab2-9: Correlation with logKow (Validation set)
2.45	Tab2-10: Correlation with logSw (Validation set)
1.86	Tab2-11: logKow and aromaticity (Validation set)
2.42	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9032327	US EPA CompTox Dashboard