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:	621
	Name:	Prochloraz
	Description:
	Labels:	Validation
	CAS:	67747-09-5
	InChi Code:	InChI=1/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
3.62	Eq1: Best externally predictive model (Validation set)
3.68	Eq2: Full model, including all data (Training set)
3.35	Tab2-9: Correlation with logKow (Validation set)
2.94	Tab2-10: Correlation with logSw (Validation set)
3.34	Tab2-11: logKow and aromaticity (Validation set)
2.95	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4024270	US EPA CompTox Dashboard