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:	374
	Name:	Demeton-S-methyl
	Description:
	Labels:	Validation
	CAS:	919-86-8
	InChi Code:	InChI=1/C6H15O3PS2/c1-4-11-5-6-12-10(7,8-2)9-3/h4-6H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.6	Eq1: Best externally predictive model (Validation set)
1.68	Eq2: Full model, including all data (Training set)
1.44	Tab2-9: Correlation with logKow (Validation set)
3.04	Tab2-10: Correlation with logSw (Validation set)
1.19	Tab2-11: logKow and aromaticity (Validation set)
2.78	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5037521	US EPA CompTox Dashboard