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:	379
	Name:	Carbophenothion-methyl
	Description:
	Labels:	Validation
	CAS:	953-17-3
	InChi Code:	InChI=1/C9H12ClO2PS3/c1-11-13(14,12-2)16-7-15-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.7	experimental value
3.98	Eq1: Best externally predictive model (Validation set)
4.03	Eq2: Full model, including all data (Training set)
3.79	Tab2-9: Correlation with logKow (Validation set)
3.67	Tab2-10: Correlation with logSw (Validation set)
3.69	Tab2-11: logKow and aromaticity (Validation set)
3.59	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3040275	US EPA CompTox Dashboard