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:	361
	Name:	Phosmet
	Description:
	Labels:	Validation
	CAS:	732-11-6
	InChi Code:	InChI=1/C11H12NO4PS2/c1-15-17(18,16-2)19-7-12-10(13)8-5-3-4-6-9(8)11(12)14/h3-6H,7H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.9	experimental value
2.61	Eq1: Best externally predictive model (Validation set)
2.73	Eq2: Full model, including all data (Training set)
2.53	Tab2-9: Correlation with logKow (Validation set)
3.01	Tab2-10: Correlation with logSw (Validation set)
2.44	Tab2-11: logKow and aromaticity (Validation set)
2.93	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5024261	US EPA CompTox Dashboard