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Prediction of toxicity of nitroaromatic compounds through their molecular structures

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Abstract

In this paper, a new simple method is presented for the estimation of the toxicity of nitroaromatic compounds including some well-known explosives. This method can predict the 50% lethal dose concentration for rats (LD 50) as the estimation of toxicity in vivo. The prediction of LD 50 of nitroaromatics through a new general correlation is based on the number of alkyl and nitro groups per molecular weight of the nitroaromatic compound as a core function. The existence of some specific structural parameters can decrease or increase the predicted results on the basis of the core function. The predicted results of various nitroaromatic compounds afford reliable prediction of LD 50 with respect to experimental data. Prediction of toxicity for 28 nitroaromatic compounds, where the experimental data were available, and new nitroaromatic derivatives produce comparable results to those of several models of Quantitative Structure Activity Relation (QSAR).

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Authors and Affiliations

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

    H. R. Pouretedal & M. H. Keshavarz

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  1. H. R. Pouretedal
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  2. M. H. Keshavarz
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Correspondence to M. H. Keshavarz.

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Pouretedal, H.R., Keshavarz, M.H. Prediction of toxicity of nitroaromatic compounds through their molecular structures. JICS 8, 78–89 (2011). https://doi.org/10.1007/BF03246204

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