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:	257
	Name:	1-Nonanol
	Description:
	Labels:	Validation
	CAS:	143-08-8
	InChi Code:	InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.9	experimental value
1.98	Eq1: Best externally predictive model (Validation set)
1.97	Eq2: Full model, including all data (Training set)
3.44	Tab2-9: Correlation with logKow (Validation set)
2.6	Tab2-10: Correlation with logSw (Validation set)
3.07	Tab2-11: logKow and aromaticity (Validation set)
2.36	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6022008	US EPA CompTox Dashboard