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:	428
	Name:	Methiocarb
	Description:
	Labels:	Validation
	CAS:	2032-65-7
	InChi Code:	InChI=1/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.47	Eq1: Best externally predictive model (Validation set)
2.53	Eq2: Full model, including all data (Training set)
2.62	Tab2-9: Correlation with logKow (Validation set)
2.99	Tab2-10: Correlation with logSw (Validation set)
2.6	Tab2-11: logKow and aromaticity (Validation set)
2.96	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3032626	US EPA CompTox Dashboard