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    • Keywords


      Atom counting; QSTR; electrophilicity; conceptual DFT; Tetrahymena pyriformis.

    • Abstract


      Quantitative-structure-toxicity-relationship (QSTR) models are developed for predicting the toxicity (pIGC50) of 252 aliphatic compounds on Tetrahymena pyriformis. The single parameter models with a simple molecular descriptor, the number of atoms in the molecule, provide reasonable results. Better QSTR models with two parameters result when global electrophilicity is used as the second descriptor. In order to tackle both charge- and frontier-controlled reactions the importance of the local electro (nucleo) philicities and atomic charges is also analysed.

    • Author Affiliations


      P K Chattara1 D R Roy1 S Giri1 S Mukherjee1 V Subramanian2 R Parthasarathi2 P Bultinck3 S Van Damme3

      1. Department of Chemistry, Indian Institute of Technology, Kharagpur 721 302
      2. Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020
      3. Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000 Gent, Belgium
    • Dates

  • Journal of Chemical Sciences | News

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      Posted on July 25, 2019

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