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:	482
	Name:	Chlorpyrifos methyl
	Description:
	Labels:	Validation
	CAS:	5598-13-0
	InChi Code:	InChI=1/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.5	experimental value
3.5	Eq1: Best externally predictive model (Validation set)
3.64	Eq2: Full model, including all data (Training set)
3.48	Tab2-9: Correlation with logKow (Validation set)
3.41	Tab2-10: Correlation with logSw (Validation set)
3.39	Tab2-11: logKow and aromaticity (Validation set)
3.34	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID6032352	US EPA CompTox Dashboard