37. AN IMPROVED QSAR STUDY OF TO XICITY OF SATURATED ALCOHOLS. G. P. Romanelli, L. F. R. Cafferata. E. A. Castro, Uiversidad Nacional de La Plata, 47 y 115, La Plata 1900, Argentina
We apply an improved QSAR method to study the toxicity of saturated alcohols resorting to the employment of the following properties: surface area, volume, Log P, molar refractivity, and polarizability. The idea behind the choice of these physicochemical descriptors is to use realistic quantum mechanical molecular quantities which can, in principle, express all of the electronic and geometric properties of molecules and their interactions. Log LC50 values for a set of 12 alkanols were used and we have examined the whole set of possibilities for one, two, three, four, and five variables relationships between the toxicity index (Log LC50) and the molecular properties up to the third order. The analysis of the computed data shows that molecular descriptors are extremely well fitted tools for assessing the toxicity of saturated alcohols.