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Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity

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Book cover Ecotoxicological QSARs

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

Abstract

In pharmaceutical research, particularly in the preclinical stages of drug discovery, quantitative structure-activity relationship (QSAR) is being increasingly utilized to avoid costly experimentation and tedious extraction of relevant information from big chemical databases. QSAR modelling is also used in modelling environmental toxicity of chemicals. In the current study, toxicity (pLC50/pIGC50) to Pimephales promelas and Tetrahymena pyriformis has been investigated by using electrophilicity index, its square and cubic terms. Hydrophobicity is known as one of the important predictors, and accordingly it has also been employed to improve the models. The widely used multiple linear regression (MLR) method has been implemented to determine regression coefficients indicating the predictive power of the descriptors used.

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Acknowledgments

PKC would like to thank the Volume Editor, Prof. Kunal Roy, for kindly inviting him to contribute a chapter entitled, “Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity” for the book Ecotoxicological QSARs. He also thanks DST, New Delhi, for the J. C. Bose National Fellowship. SS thanks CSE for the computational facilities. GJ and RP thank IIT, Kharagpur, and CSIR, respectively, for their fellowships.

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Authors and Affiliations

  1. Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, India

    Gourhari Jana, Ranita Pal & Pratim Kumar Chattaraj

  2. Department of Computer Science and Engineering, Indian Institute of Technology Kharagpur, Kharagpur, India

    Shamik Sural

  3. Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, India

    Pratim Kumar Chattaraj

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  1. Gourhari Jana
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  2. Ranita Pal
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  3. Shamik Sural
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  4. Pratim Kumar Chattaraj
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Correspondence to Shamik Sural or Pratim Kumar Chattaraj .

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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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Jana, G., Pal, R., Sural, S., Chattaraj, P.K. (2020). Quantitative Structure-Toxicity Relationship Models Based on Hydrophobicity and Electrophilicity. 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_27

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  • DOI: https://doi.org/10.1007/978-1-0716-0150-1_27

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