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:	93
	Name:	Dinoseb
	Description:
	Labels:	Validation
	CAS:	88-85-7
	InChi Code:	InChI=1/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.4	experimental value
2.48	Eq1: Best externally predictive model (Validation set)
2.59	Eq2: Full model, including all data (Training set)
3.01	Tab2-9: Correlation with logKow (Validation set)
2.83	Tab2-10: Correlation with logSw (Validation set)
2.94	Tab2-11: logKow and aromaticity (Validation set)
2.79	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3020207	US EPA CompTox Dashboard