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:	607
	Name:	Metalaxyl
	Description:
	Labels:	Validation
	CAS:	57837-19-1
	InChi Code:	InChI=1/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.6	experimental value
2.45	Eq1: Best externally predictive model (Validation set)
2.52	Eq2: Full model, including all data (Training set)
1.83	Tab2-9: Correlation with logKow (Validation set)
1.35	Tab2-10: Correlation with logSw (Validation set)
1.79	Tab2-11: logKow and aromaticity (Validation set)
1.35	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6024175	US EPA CompTox Dashboard