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A new approach for accurate prediction of toxicity of amino compounds

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Abstract

Many amino compounds are highly toxic to living organisms and mammals. However, there is the increase of production and the consumption of these compounds annually as well as there is a need to design new amino compounds. A simple method is introduced to predict the toxicity of amino derivatives of organic compounds without using any computer codes, which can be done by prediction of the values of LD50 (lethal dose, 50 %) in rats via oral. It is based on the existence of some molecular moieties that may increase or decrease toxicity of amino derivatives. The predicted results of the new simple model for 58 aliphatic amines and anilines are more reliable than those values obtained by quantitative structure–toxicity relationship methods, where their computed data were available. The predicted results of the new method are also compared with experimental data for further 112 amino derivatives, which show good to excellent agreement.

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Acknowledgments

We would like to thank the research committee of Malek-ashtar University of Technology (MUT) for supporting this work.

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Authors and Affiliations

  1. Department of Chemistry, Malek-ashtar University of Technology, P.O. Box 83145/115, Shahin-shahr, Islamic Republic of Iran

    Hamid Reza Pouretedal, Mohammad Hossein Keshavarz & Ali Abbasi

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  1. Hamid Reza Pouretedal
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  2. Mohammad Hossein Keshavarz
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  3. Ali Abbasi
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Correspondence to Mohammad Hossein Keshavarz.

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Pouretedal, H.R., Keshavarz, M.H. & Abbasi, A. A new approach for accurate prediction of toxicity of amino compounds. J IRAN CHEM SOC 12, 487–502 (2015). https://doi.org/10.1007/s13738-014-0506-7

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  • DOI: https://doi.org/10.1007/s13738-014-0506-7

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