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:	339
	Name:	Ethyl 3,5-dinitrobenzoate
	Description:
	Labels:	Training
	CAS:	618-71-3
	InChi Code:	InChI=1/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
2.01	Eq1: Best externally predictive model (Training set)
2.19	Eq2: Full model, including all data (Training set)
2.12	Tab2-9: Correlation with logKow (Training set)
2.47	Tab2-10: Correlation with logSw (Training set)
2.1	Tab2-11: logKow and aromaticity (Training set)
2.44	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID20210801	US EPA CompTox Dashboard