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:	102
	Name:	Quinoline
	Description:
	Labels:	Validation
	CAS:	91-22-5
	InChi Code:	InChI=1/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
3	experimental value
2.77	Eq1: Best externally predictive model (Validation set)
2.81	Eq2: Full model, including all data (Training set)
2.07	Tab2-9: Correlation with logKow (Validation set)
1.69	Tab2-10: Correlation with logSw (Validation set)
2.56	Tab2-11: logKow and aromaticity (Validation set)
2.08	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID1021798	US EPA CompTox Dashboard