Experimental design-based quantitative structure-toxicity relationship of some local anaesthetics using the PLS method.

A quantitative structure-toxicology (LD50) relationship for some N-alkylsuccinimides is presented. The relationship is based on a small and carefully selected training set using experimental design methodology. The good predictability, an overall r2 value of 0.75, with such an approach is demonstrated. Factors such as large N-alkyl groups, substitution in the aromatic ring and a long side chain between the two nitrogens are favourable for low toxicity.