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An atom counting and electrophilicity based QSTR approach

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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.

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Authors and Affiliations

  1. Department of Chemistry, Indian Institute of Technology, Kharagpur, 721 302, India

    P. K. Chattaraj, D. R. Roy, S. Giri & S. Mukherjee

  2. Chemical Laboratory, Central Leather Research Institute, Adyar, Chennai, 600 020, India

    V. Subramanian & R. Parthasarathi

  3. Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281, B-9000, Gent, Belgium

    P. Bultinck & S. Van Damme

Authors
  1. P. K. Chattaraj
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  2. D. R. Roy
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  3. S. Giri
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  4. S. Mukherjee
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  5. V. Subramanian
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  6. R. Parthasarathi
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  7. P. Bultinck
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  8. S. Van Damme
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Correspondence to P. K. Chattaraj, V. Subramanian or P. Bultinck.

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Chattaraj, P.K., Roy, D.R., Giri, S. et al. An atom counting and electrophilicity based QSTR approach. J Chem Sci 119, 475–488 (2007). https://doi.org/10.1007/s12039-007-0061-1

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  • DOI: https://doi.org/10.1007/s12039-007-0061-1

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