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:	7
	Name:	Nicotine
	Description:
	Labels:	Training
	CAS:	54-11-5
	InChi Code:	InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
2	experimental value
2.91	Eq1: Best externally predictive model (Training set)
2.89	Eq2: Full model, including all data (Training set)
1.52	Tab2-9: Correlation with logKow (Training set)
0.39	Tab2-10: Correlation with logSw (Training set)
1.63	Tab2-11: logKow and aromaticity (Training set)
0.52	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID1020930	US EPA CompTox Dashboard