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:	205
	Name:	1-Octanol
	Description:
	Labels:	Validation
	CAS:	111-87-5
	InChi Code:	InChI=1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.6	experimental value
1.72	Eq1: Best externally predictive model (Validation set)
1.72	Eq2: Full model, including all data (Training set)
2.67	Tab2-9: Correlation with logKow (Validation set)
2.28	Tab2-10: Correlation with logSw (Validation set)
2.34	Tab2-11: logKow and aromaticity (Validation set)
2.05	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7021940	US EPA CompTox Dashboard