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:	36
	Name:	Benzoic Acid
	Description:
	Labels:	Training
	CAS:	65-85-0
	InChi Code:	InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/f/h8H

Properties

logKoc: logarithm of soil sorption coefficient i

Value	Source or prediction
1.5	experimental value
1.56	Eq1: Best externally predictive model (Training set)
1.66	Eq2: Full model, including all data (Training set)
1.97	Tab2-9: Correlation with logKow (Training set)
1.84	Tab2-10: Correlation with logSw (Training set)
2.22	Tab2-11: logKow and aromaticity (Training set)
2.04	Tab2-12: logSw and aromaticity (Training set)

Links to External Resources

Link	Resource description
DTXSID6020143	US EPA CompTox Dashboard