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:	614
	Name:	Flumetralin
	Description:
	Labels:	Validation
	CAS:	62924-70-3
	InChi Code:	InChI=1/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4	experimental value
2.8	Eq1: Best externally predictive model (Validation set)
2.97	Eq2: Full model, including all data (Training set)
4.24	Tab2-9: Correlation with logKow (Validation set)
4.42	Tab2-10: Correlation with logSw (Validation set)
4.14	Tab2-11: logKow and aromaticity (Validation set)
4.32	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7032553	US EPA CompTox Dashboard