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:	529
	Name:	Methazole
	Description:
	Labels:	Validation
	CAS:	20354-26-1
	InChi Code:	InChI=1/C9H6Cl2N2O3/c1-12-8(14)13(16-9(12)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.5	experimental value
2.22	Eq1: Best externally predictive model (Validation set)
2.37	Eq2: Full model, including all data (Training set)
2.8	Tab2-9: Correlation with logKow (Validation set)
3.68	Tab2-10: Correlation with logSw (Validation set)
2.74	Tab2-11: logKow and aromaticity (Validation set)
3.59	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1040293	US EPA CompTox Dashboard