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.
Norinder
U
U
Astra Research Centre AB, Södertälje, Sweden.
D016018:Least-Squares Analysis; D007928:Lethal Dose 50; D012107:Research Design; D013329:Structure-Activity Relationship; D013388:Succinimides
D013388:Succinimides