QSAR Investigation of Acute Toxicity of Organic Acids and their Derivatives Upon Intraperitoneal Injection in Mice

QSAR Investigation of Acute Toxicity of Organic Acids and their Derivatives Upon Intraperitoneal Injection in Mice

The structure—acute-toxicity relationship of organic acids and their derivatives was studied. The effect of the structure of 88 organic compounds on the acute toxicity upon i.p. administration in mice was studied using 2D simplex representation of the molecular structure and partial least-squares me...

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Veröffentlicht in:Pharmaceutical chemistry journal 2015-05, Vol.49 (2), p.104-110
Hauptverfasser: Tin’kov, O. V., Polishchuk, P. G., Artemenko, A. G., Kuz’min, V. E.
Format: Artikel
Sprache:eng
Schlagworte:
Medicine
Organic Chemistry
Pharmacology/Toxicology
Pharmacy
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Zusammenfassung:The structure—acute-toxicity relationship of organic acids and their derivatives was studied. The effect of the structure of 88 organic compounds on the acute toxicity upon i.p. administration in mice was studied using 2D simplex representation of the molecular structure and partial least-squares methods. Satisfactory quantitative structure—activity relationship (QSAR) models were constructed and analyzed to reveal the structural fragments that enhance toxicity.
ISSN:0091-150X
1573-9031
DOI:10.1007/s11094-015-1231-y