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:	146
	Name:	Ethyl 4-nitrobenzoate
	Description:
	Labels:	Validation
	CAS:	99-77-4
	InChi Code:	InChI=1/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
1.97	Eq1: Best externally predictive model (Validation set)
2.08	Eq2: Full model, including all data (Training set)
2.25	Tab2-9: Correlation with logKow (Validation set)
2.52	Tab2-10: Correlation with logSw (Validation set)
2.28	Tab2-11: logKow and aromaticity (Validation set)
2.53	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1052666	US EPA CompTox Dashboard