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:	629
	Name:	Quizalofop-ethyl
	Description:
	Labels:	Validation
	CAS:	76578-14-8
	InChi Code:	InChI=1/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
3.68	Eq1: Best externally predictive model (Validation set)
3.77	Eq2: Full model, including all data (Training set)
3.46	Tab2-9: Correlation with logKow (Validation set)
4	Tab2-10: Correlation with logSw (Validation set)
3.56	Tab2-11: logKow and aromaticity (Validation set)
4.04	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID9023889	US EPA CompTox Dashboard