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Early Prediction of Ecotoxicological Side Effects of Pharmaceutical Impurities Based on Open-Source Non-testing Approaches

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Ecotoxicological QSARs

Part of the book series: Methods in Pharmacology and Toxicology ((MIPT))

Abstract

Despite the increasing efforts to limit waste and avoid environmental contaminants, a large number of compounds using in the pharmaceutical field may have an ecotoxicological impact. Nevertheless, a complete overview of all possible ecotoxicological effects of pharmaceuticals is missing: that is especially true for chemical impurities. The lacking information regarding environmental behavior of impurities could be faced by computational techniques: the ability to predict the unknown toxicity of a compound can reduce uncertainties regarding possible negative effects on the environment of pharmaceutical impurities. In the current scenario, non-testing methods may answer to the requirement of assessing the ecotoxicological impact of chemicals in a more affordable way. For this purpose, in the first part of the review, definition and classification of chemical impurities are proposed, while in the second part, a description of four open-source computational tools (T.E.S.T., VEGA, LAZAR, and QSAR Toolbox) is provided after a brief survey of the computational methods. The paper also shows the advantages of combining individual test methods in order to increase confidence in the predictive results.

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Dedication

To the memory of Michele Montaruli, exceptionally gifted PhD student who has always devoted his life to serving others. To you, Michele, our huge embrace.

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Authors and Affiliations

  1. Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Milan, Italy

    Anna Rita Tondo

  2. Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari “Aldo Moro”, Bari, Italy

    Michele Montaruli & Orazio Nicolotti

  3. Istituto di Cristallografia, Consiglio Nazionale delle Ricerche, Bari, Italy

    Giuseppe Felice Mangiatordi

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  1. Anna Rita Tondo
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  2. Michele Montaruli
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  3. Giuseppe Felice Mangiatordi
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  4. Orazio Nicolotti
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Corresponding author

Correspondence to Orazio Nicolotti .

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Editors and Affiliations

  1. Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India

    Kunal Roy

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Tondo, A.R., Montaruli, M., Mangiatordi, G.F., Nicolotti, O. (2020). Early Prediction of Ecotoxicological Side Effects of Pharmaceutical Impurities Based on Open-Source Non-testing Approaches. In: Roy, K. (eds) Ecotoxicological QSARs. Methods in Pharmacology and Toxicology. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-0150-1_11

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  • DOI: https://doi.org/10.1007/978-1-0716-0150-1_11

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