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:	259
	Name:	Endothal
	Description:
	Labels:	Validation
	CAS:	145-73-3
	InChi Code:	InChI=1/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/f/h9,11H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.1	experimental value
1.44	Eq1: Best externally predictive model (Validation set)
1.56	Eq2: Full model, including all data (Training set)
1.99	Tab2-9: Correlation with logKow (Validation set)
1.02	Tab2-10: Correlation with logSw (Validation set)
1.7	Tab2-11: logKow and aromaticity (Validation set)
0.86	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7024081	US EPA CompTox Dashboard