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:	562
	Name:	2,4-DB butoxyethyl ester
	Description:
	Labels:	Validation
	CAS:	32357-46-3
	InChi Code:	InChI=1/C16H22Cl2O4/c1-2-3-8-20-10-11-22-16(19)5-4-9-21-15-7-6-13(17)12-14(15)18/h6-7,12H,2-5,8-11H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
3.48	Eq1: Best externally predictive model (Validation set)
3.51	Eq2: Full model, including all data (Training set)
3.95	Tab2-9: Correlation with logKow (Validation set)
4.08	Tab2-10: Correlation with logSw (Validation set)
3.76	Tab2-11: logKow and aromaticity (Validation set)
3.93	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID5041354	US EPA CompTox Dashboard