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:	203
	Name:	Bis(2-chloroethyl)ether
	Description:
	Labels:	Validation
	CAS:	111-44-4
	InChi Code:	InChI=1/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.78	Eq1: Best externally predictive model (Validation set)
1.87	Eq2: Full model, including all data (Training set)
1.61	Tab2-9: Correlation with logKow (Validation set)
1.44	Tab2-10: Correlation with logSw (Validation set)
1.34	Tab2-11: logKow and aromaticity (Validation set)
1.26	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9020168	US EPA CompTox Dashboard