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:	166
	Name:	Bis(2-ethylhexyl) adipate
	Description:
	Labels:	Validation
	CAS:	103-23-1
	InChi Code:	InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.2	experimental value
3.91	Eq1: Best externally predictive model (Validation set)
3.86	Eq2: Full model, including all data (Training set)
5.83	Tab2-9: Correlation with logKow (Validation set)
3.84	Tab2-10: Correlation with logSw (Validation set)
5.32	Tab2-11: logKow and aromaticity (Validation set)
3.54	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0020606	US EPA CompTox Dashboard