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:	260
	Name:	Thiabendazole
	Description:
	Labels:	Validation
	CAS:	148-79-8
	InChi Code:	InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.2	experimental value
3.55	Eq1: Best externally predictive model (Validation set)
3.61	Eq2: Full model, including all data (Training set)
2.34	Tab2-9: Correlation with logKow (Validation set)
2.84	Tab2-10: Correlation with logSw (Validation set)
2.77	Tab2-11: logKow and aromaticity (Validation set)
3.14	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID0021337	US EPA CompTox Dashboard