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:	230
	Name:	Malathion
	Description:
	Labels:	Validation
	CAS:	121-75-5
	InChi Code:	InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.7	experimental value
2.15	Eq1: Best externally predictive model (Validation set)
2.27	Eq2: Full model, including all data (Training set)
2.27	Tab2-9: Correlation with logKow (Validation set)
2.59	Tab2-10: Correlation with logSw (Validation set)
1.96	Tab2-11: logKow and aromaticity (Validation set)
2.35	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID4020791	US EPA CompTox Dashboard