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:	123
	Name:	Benzo[b]thiophene
	Description:
	Labels:	Validation
	CAS:	95-15-8
	InChi Code:	InChI=1/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3.5	experimental value
3.17	Eq1: Best externally predictive model (Validation set)
3.19	Eq2: Full model, including all data (Training set)
2.74	Tab2-9: Correlation with logKow (Validation set)
2.62	Tab2-10: Correlation with logSw (Validation set)
3.19	Tab2-11: logKow and aromaticity (Validation set)
2.96	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID2052736	US EPA CompTox Dashboard