Acute toxicity of chemicals with respect to guppy studied using a linear discriminant – regression approach

A new method for constructing QSAR models that was based on the joint application of linear discriminant and regression analysis was proposed. A molecular cluster, the size and structure of which was close to a group of molecules with an inert mode of action, was obtained using data on the acute tox...

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Bibliographic Details
Published inPharmaceutical chemistry journal Vol. 46; no. 8; pp. 465 - 469
Main Authors Grigor’ev, V. Yu, Razdol’skii, A. N., Raevskii, O. A.
Format Journal Article
LanguageEnglish
Published Boston Springer US 01.11.2012
Springer
Subjects
Medicine
Organic Chemistry
Pharmacology/Toxicology
Pharmacy
Guppy
QSAR
acute toxicity
HYBOT
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Summary:A new method for constructing QSAR models that was based on the joint application of linear discriminant and regression analysis was proposed. A molecular cluster, the size and structure of which was close to a group of molecules with an inert mode of action, was obtained using data on the acute toxicity of aqueous chemical compounds with respect to Guppy. The resulting regression equation describing the toxicity of the chemicals as a function of the n -octanol:water distribution coefficient corresponded to models known from the literature. The proposed approach was recommended as a tool for carrying out QSAR investigations.
ISSN:0091-150X
1573-9031
DOI:10.1007/s11094-012-0826-9