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:	591
	Name:	Oxyfluorofen
	Description:
	Labels:	Validation
	CAS:	42874-03-3
	InChi Code:	InChI=1/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.9	experimental value
3.13	Eq1: Best externally predictive model (Validation set)
3.25	Eq2: Full model, including all data (Training set)
3.74	Tab2-9: Correlation with logKow (Validation set)
4.3	Tab2-10: Correlation with logSw (Validation set)
3.72	Tab2-11: logKow and aromaticity (Validation set)
4.25	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7024241	US EPA CompTox Dashboard