An improved QSAR study of toxicity of saturated alcohols

We apply an improved QSAR method to study the toxicity of alcohols by resor ting to the employment of the following properties: surface area, volume, l og P, molar refractivity, and polarizability. The idea behind the choice of these physicochemical descriptors is to use realistic quantum chemical mol ecular quantities, which can, in principle, express all of the electronic a nd geometric properties of molecules and their interactions. The log LC50 v alues for a set of 12 alkanols were used, and we examined the whole set of possibilities for one-, two-, three-, four- and five-variable relationships between the toxicity index (log LC50) and the molecular properties up to t he third order. The analysis of computed data shows that molecular descript ors are extremely well fitted tools for assessing the toxicity of saturated alcohols. In particular, we have verified that using higher level relation ships (i.e. quadratic and/or cubic) in several-variable equations give exce llent predictions and their corresponding accuracy is greater than that pro duced by the usual topological indices. (C) 2000 Elsevier Science B.V. All rights reserved.