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:	204
	Name:	1-Heptanol
	Description:
	Labels:	Validation
	CAS:	111-70-6
	InChi Code:	InChI=1/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.1	experimental value
1.44	Eq1: Best externally predictive model (Validation set)
1.46	Eq2: Full model, including all data (Training set)
2.49	Tab2-9: Correlation with logKow (Validation set)
1.98	Tab2-10: Correlation with logSw (Validation set)
2.17	Tab2-11: logKow and aromaticity (Validation set)
1.77	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8021937	US EPA CompTox Dashboard