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:	589
	Name:	Isazophos
	Description:
	Labels:	Validation
	CAS:	42509-80-8
	InChi Code:	InChI=1/C9H17ClN3O3PS/c1-5-14-17(18,15-6-2)16-9-11-8(10)13(12-9)7(3)4/h7H,5-6H2,1-4H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
3.27	Eq1: Best externally predictive model (Validation set)
3.39	Eq2: Full model, including all data (Training set)
2.48	Tab2-9: Correlation with logKow (Validation set)
2.77	Tab2-10: Correlation with logSw (Validation set)
2.38	Tab2-11: logKow and aromaticity (Validation set)
2.68	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID7034676	US EPA CompTox Dashboard