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:	546
	Name:	Isofenphos
	Description:
	Labels:	Validation
	CAS:	25311-71-1
	InChi Code:	InChI=1/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)/f/h16H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.8	experimental value
2.96	Eq1: Best externally predictive model (Validation set)
3.01	Eq2: Full model, including all data (Training set)
3.36	Tab2-9: Correlation with logKow (Validation set)
3.04	Tab2-10: Correlation with logSw (Validation set)
3.2	Tab2-11: logKow and aromaticity (Validation set)
2.94	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID8032417	US EPA CompTox Dashboard