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:	48
	Name:	4,4'-DDE
	Description:
	Labels:	Training
	CAS:	72-55-9
	InChi Code:	InChI=1/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.8	experimental value
4.93	Eq1: Best externally predictive model (Training set)
4.89	Eq2: Full model, including all data (Training set)
5.14	Tab2-9: Correlation with logKow (Training set)
4.54	Tab2-10: Correlation with logSw (Training set)
5.16	Tab2-11: logKow and aromaticity (Training set)
4.57	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID9020374	US EPA CompTox Dashboard