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:	256
	Name:	Hexanoic Acid
	Description:
	Labels:	Validation
	CAS:	142-62-1
	InChi Code:	InChI=1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.1	Eq1: Best externally predictive model (Validation set)
1.17	Eq2: Full model, including all data (Training set)
2	Tab2-9: Correlation with logKow (Validation set)
1.57	Tab2-10: Correlation with logSw (Validation set)
1.71	Tab2-11: logKow and aromaticity (Validation set)
1.38	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7021607	US EPA CompTox Dashboard