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:	28
	Name:	Thioacetamide
	Description:
	Labels:	Validation
	CAS:	62-55-5
	InChi Code:	InChI=1/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)/f/h3H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
0.8	experimental value
0.86	Eq1: Best externally predictive model (Validation set)
1.01	Eq2: Full model, including all data (Training set)
0.65	Tab2-9: Correlation with logKow (Validation set)
0.91	Tab2-10: Correlation with logSw (Validation set)
0.44	Tab2-11: logKow and aromaticity (Validation set)
0.75	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9021340	US EPA CompTox Dashboard