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:	541
	Name:	Thiophanate-methyl
	Description:
	Labels:	Validation
	CAS:	23564-05-8
	InChi Code:	InChI=1/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)/f/h13-16H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.3	experimental value
2.49	Eq1: Best externally predictive model (Validation set)
2.65	Eq2: Full model, including all data (Training set)
1.68	Tab2-9: Correlation with logKow (Validation set)
2.32	Tab2-10: Correlation with logSw (Validation set)
1.62	Tab2-11: logKow and aromaticity (Validation set)
2.26	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1024338	US EPA CompTox Dashboard