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:	592
	Name:	Triadimefon
	Description:
	Labels:	Validation
	CAS:	43121-43-3
	InChi Code:	InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.6	experimental value
2.89	Eq1: Best externally predictive model (Validation set)
2.95	Eq2: Full model, including all data (Training set)
2.52	Tab2-9: Correlation with logKow (Validation set)
2.76	Tab2-10: Correlation with logSw (Validation set)
2.62	Tab2-11: logKow and aromaticity (Validation set)
2.82	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3023897	US EPA CompTox Dashboard