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:	216
	Name:	Di-2-ethylhexyl phthalate
	Description:
	Labels:	Training
	CAS:	117-81-7
	InChi Code:	InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
5	experimental value
3.98	Eq1: Best externally predictive model (Training set)
4.01	Eq2: Full model, including all data (Training set)
5.46	Tab2-9: Correlation with logKow (Training set)
4.07	Tab2-10: Correlation with logSw (Training set)
5.11	Tab2-11: logKow and aromaticity (Training set)
3.85	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID5020607	US EPA CompTox Dashboard