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:	636
	Name:	Fenoxycarb
	Description:
	Labels:	Validation
	CAS:	79127-80-3
	InChi Code:	InChI=1/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)/f/h18H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3	experimental value
3.28	Eq1: Best externally predictive model (Validation set)
3.34	Eq2: Full model, including all data (Training set)
3.47	Tab2-9: Correlation with logKow (Validation set)
3.35	Tab2-10: Correlation with logSw (Validation set)
3.5	Tab2-11: logKow and aromaticity (Validation set)
3.38	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7032393	US EPA CompTox Dashboard