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:	593
	Name:	Metolachlor
	Description:
	Labels:	Validation
	CAS:	51218-45-2
	InChi Code:	InChI=1/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.5	experimental value
2.92	Eq1: Best externally predictive model (Validation set)
2.94	Eq2: Full model, including all data (Training set)
2.75	Tab2-9: Correlation with logKow (Validation set)
2.28	Tab2-10: Correlation with logSw (Validation set)
2.66	Tab2-11: logKow and aromaticity (Validation set)
2.24	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4022448	US EPA CompTox Dashboard