Experimental design‐based quantitative structure—toxicity relationship of some local anaesthetics using the PLS method | Zendy

Norinder Ulf | Zendy

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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.

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