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:	261
	Name:	2-Benzothiazolethiol
	Description:
	Labels:	Validation
	CAS:	149-30-4
	InChi Code:	InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2.3	experimental value
2.91	Eq1: Best externally predictive model (Validation set)
3	Eq2: Full model, including all data (Training set)
2.31	Tab2-9: Correlation with logKow (Validation set)
2.63	Tab2-10: Correlation with logSw (Validation set)
2.43	Tab2-11: logKow and aromaticity (Validation set)
2.71	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1020807	US EPA CompTox Dashboard