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:	368
	Name:	Cyclohexylbenzene
	Description:
	Labels:	Validation
	CAS:	827-52-1
	InChi Code:	InChI=1/C12H16/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
4.2	experimental value
3.66	Eq1: Best externally predictive model (Validation set)
3.6	Eq2: Full model, including all data (Training set)
3.78	Tab2-9: Correlation with logKow (Validation set)
3.38	Tab2-10: Correlation with logSw (Validation set)
3.75	Tab2-11: logKow and aromaticity (Validation set)
3.37	Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources

Link	Resource description
DTXSID3061188	US EPA CompTox Dashboard