An improved QSAR study of toxicity of saturated alcohols

G. P. ROMANELLI; L. F. R. CAFFERATA; E. A. CASTRO

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2000 vol. 504 p. 261 - 265

0166-1280

We apply an improved QSAR method to study the toxicity of alcohols by resorting to the employment of the following properties: surface area, volume, logP , molar refractivity, and polarizability. The idea behind the choice of these physico-chemical descriptors is to use realistic quantum chemical molecular quantities, which can, in principle, express all of the electronic and geometric properties of molecules and their interactions. The log LC50values 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 the third order. The analysis of computed data shows that molecular descriptors are extremely well fitted tools for assessing the toxicity of saturated alcohols. In particular, we have verified that using higher level relationships (i.e. quadratic and/or cubic) in several-variable equations give excellent predictions and their corresponding accuracy is greater than that produced by the usual topological indices.