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:	240
	Name:	1,4-Dioxane
	Description:
	Labels:	Validation
	CAS:	123-91-1
	InChi Code:	InChI=1/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.2	experimental value
1.04	Eq1: Best externally predictive model (Validation set)
1.14	Eq2: Full model, including all data (Training set)
0.64	Tab2-9: Correlation with logKow (Validation set)
0.47	Tab2-10: Correlation with logSw (Validation set)
0.43	Tab2-11: logKow and aromaticity (Validation set)
0.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4020533	US EPA CompTox Dashboard