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Experimental design‐based quantitative structure—toxicity relationship of some local anaesthetics using the PLS method
Author(s) -
Norinder Ulf
Publication year - 1992
Publication title -
journal of applied toxicology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.784
H-Index - 87
eISSN - 1099-1263
pISSN - 0260-437X
DOI - 10.1002/jat.2550120212
Subject(s) - toxicity , alkyl , quantitative structure–activity relationship , chemistry , toxicology , training set , pharmacology , stereochemistry , medicine , organic chemistry , computer science , biology , artificial intelligence
A quantitative structure‐toxicology (LD 50 ) 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 r 2 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.