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:	398
	Name:	Aldicarb sulfoxide
	Description:
	Labels:	Validation
	CAS:	1646-87-3
	InChi Code:	InChI=1/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+/f/h8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
0.6	experimental value
1.36	Eq1: Best externally predictive model (Validation set)
1.5	Eq2: Full model, including all data (Training set)
0.57	Tab2-9: Correlation with logKow (Validation set)
1.33	Tab2-10: Correlation with logSw (Validation set)
0.37	Tab2-11: logKow and aromaticity (Validation set)
1.15	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1033161	US EPA CompTox Dashboard