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:	175
	Name:	Ethyl octanoate
	Description:
	Labels:	Validation
	CAS:	106-32-1
	InChi Code:	InChI=1/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3	experimental value
1.85	Eq1: Best externally predictive model (Validation set)
1.84	Eq2: Full model, including all data (Training set)
3.21	Tab2-9: Correlation with logKow (Validation set)
2.76	Tab2-10: Correlation with logSw (Validation set)
2.85	Tab2-11: logKow and aromaticity (Validation set)
2.51	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8051542	US EPA CompTox Dashboard