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:	31
	Name:	Carbaryl
	Description:
	Labels:	Validation
	CAS:	63-25-2
	InChi Code:	InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
2.5	Eq1: Best externally predictive model (Validation set)
2.56	Eq2: Full model, including all data (Training set)
2.27	Tab2-9: Correlation with logKow (Validation set)
2.66	Tab2-10: Correlation with logSw (Validation set)
2.51	Tab2-11: logKow and aromaticity (Validation set)
2.81	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020247	US EPA CompTox Dashboard