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:	72
	Name:	Diethyl phthalate
	Description:
	Labels:	Validation
	CAS:	84-66-2
	InChi Code:	InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.8	experimental value
2.16	Eq1: Best externally predictive model (Validation set)
2.23	Eq2: Full model, including all data (Training set)
2.34	Tab2-9: Correlation with logKow (Validation set)
2.11	Tab2-10: Correlation with logSw (Validation set)
2.32	Tab2-11: logKow and aromaticity (Validation set)
2.11	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7021780	US EPA CompTox Dashboard