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:	610
	Name:	Fluridone
	Description:
	Labels:	Validation
	CAS:	59756-60-4
	InChi Code:	InChI=1/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
3.28	Eq1: Best externally predictive model (Validation set)
3.35	Eq2: Full model, including all data (Training set)
2.76	Tab2-9: Correlation with logKow (Validation set)
3.19	Tab2-10: Correlation with logSw (Validation set)
2.79	Tab2-11: logKow and aromaticity (Validation set)
3.18	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8024107	US EPA CompTox Dashboard