Improved QSAR Analysis of the Toxicity of Aliphatic Carboxylic Acids

摘要

The results of a QSAR study of the toxicity of carboxylic acids in aqueous solution are reported.The molecular set comprises 35 carboxylic acids with the corresponding pK_a vlues in water.The set of molecular and topological parameters includes electrotopological state of the carboxy and methyl groups,molar refractivity,refractive index,n-octanol-water partition coefficient log K_(o/w),surface tension,and polarizability.Quite reasonable estimates are obtained,which improve the results of previous theoretical calculations.