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:	584
	Name:	Diethatyl-Ethyl
	Description:
	Labels:	Training
	CAS:	38727-55-8
	InChi Code:	InChI=1/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.1	experimental value
3.04	Eq1: Best externally predictive model (Training set)
3.07	Eq2: Full model, including all data (Training set)
3.04	Tab2-9: Correlation with logKow (Training set)
2.66	Tab2-10: Correlation with logSw (Training set)
2.91	Tab2-11: logKow and aromaticity (Training set)
2.58	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID9032539	US EPA CompTox Dashboard