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:	603
	Name:	Dimethipin
	Description:
	Labels:	Validation
	CAS:	55290-64-7
	InChi Code:	InChI=1/C6H10O4S2/c1-5-6(2)12(9,10)4-3-11(5,7)8/h3-4H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
0.5	experimental value
1.49	Eq1: Best externally predictive model (Validation set)
1.62	Eq2: Full model, including all data (Training set)
0.71	Tab2-9: Correlation with logKow (Validation set)
1.76	Tab2-10: Correlation with logSw (Validation set)
0.49	Tab2-11: logKow and aromaticity (Validation set)
1.56	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0024052	US EPA CompTox Dashboard