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:	433
	Name:	EPN
	Description:
	Labels:	Training
	CAS:	2104-64-5
	InChi Code:	InChI=1/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.1	experimental value
3.74	Eq1: Best externally predictive model (Training set)
3.79	Eq2: Full model, including all data (Training set)
3.65	Tab2-9: Correlation with logKow (Training set)
3.52	Tab2-10: Correlation with logSw (Training set)
3.69	Tab2-11: logKow and aromaticity (Training set)
3.55	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID7022174	US EPA CompTox Dashboard