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:	450
	Name:	Oxythioquinox
	Description:
	Labels:	Validation
	CAS:	2439-01-2
	InChi Code:	InChI=1/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.4	experimental value
2.03	Eq1: Best externally predictive model (Validation set)
2.81	Eq2: Full model, including all data (Training set)
3.15	Tab2-9: Correlation with logKow (Validation set)
3.78	Tab2-10: Correlation with logSw (Validation set)
3.3	Tab2-11: logKow and aromaticity (Validation set)
3.86	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2032342	US EPA CompTox Dashboard