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:	329
	Name:	Trichloroacetamide
	Description:
	Labels:	Validation
	CAS:	594-65-0
	InChi Code:	InChI=1/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)/f/h6H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1	experimental value
1.41	Eq1: Best externally predictive model (Validation set)
1.62	Eq2: Full model, including all data (Training set)
1.45	Tab2-9: Correlation with logKow (Validation set)
1.51	Tab2-10: Correlation with logSw (Validation set)
1.2	Tab2-11: logKow and aromaticity (Validation set)
1.33	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5021671	US EPA CompTox Dashboard