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A topological substructural molecular design to predict soil sorption coefficients for pesticides

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Summary

A TOPological Sub-structural MOlecular DEsign (TOPS-MODE) approach was used to predict the soil sorption coefficients for a set of pesticide compounds. The obtained model accounted for more than 85% of the data variance and demonstrated the importance of the dipole moment, the standard distance, the polarizability, and the hydrophobicity in describing the property under study. In addition, we compared this new model to a previous one using different descriptors such as WHIM and molecular connectivity indices. Finally, the TOPS-MODE was used to calculate the contribution of different fragments to the soil sorption coefficient of the compounds studied. The present approximation proved to be a good method for studying the soil sorption coefficient for pesticides, but it could also be extended to other series of chemicals.

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Abbreviations

TOPS-MODE:

topological sub-structural molecular design approach

WHIM:

weighted holistic invariant molecular descriptors

QSPR:

Quantitative structure property relationships

QSAR:

Quantitative structure activity relationships

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Authors and Affiliations

  1. Unit of Services, Experimental Sugar Cane Station “Villa Clara-Cienfuegos”, Ranchuelo, 53100, Villa Clara, Cuba

    Maykel Pérez González

  2. Chemical Bioactives Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba

    Maykel Pérez González & Aliuska Morales Helguera

  3. Department of Chemistry, Faculty of Chemistry and Pharmacy, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba

    Aliuska Morales Helguera

  4. Department of Organic Chemistry, Faculty of Sciences, Cadiz University, Puerto Real, 11510, Cadiz, Spain

    Isidro G. Collado

Authors
  1. Maykel Pérez González
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  2. Aliuska Morales Helguera
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  3. Isidro G. Collado
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Correspondence to Maykel Pérez González.

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González, M.P., Helguera, A.M. & Collado, I.G. A topological substructural molecular design to predict soil sorption coefficients for pesticides. Mol Divers 10, 109–118 (2006). https://doi.org/10.1007/s11030-005-9004-2

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  • DOI: https://doi.org/10.1007/s11030-005-9004-2

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