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:	34
	Name:	Ethanol
	Description:
	Labels:	Validation
	CAS:	64-17-5
	InChi Code:	InChI=1/C2H6O/c1-2-3/h3H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
0.2	experimental value
-0.04	Eq1: Best externally predictive model (Validation set)
0.09	Eq2: Full model, including all data (Training set)
0.62	Tab2-9: Correlation with logKow (Validation set)
0.47	Tab2-10: Correlation with logSw (Validation set)
0.41	Tab2-11: logKow and aromaticity (Validation set)
0.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020584	US EPA CompTox Dashboard