QSAR trout toxicity models on aromatic pesticides

Svetoslav Slavov, Giuseppina Gini, Emilio Benfenati

Research output: Contribution to journalArticlepeer-review

Abstract

The pesticides originally designed to kill target organisms are dangerous for many other wild species. Since they are applied directly to the environment, they can easily reach the water basins and the topsoil. A dataset of 125 aromatic pesticides with well-expressed aquatic toxicity towards trout was subjected to quantitative structure activity relationships (QSAR) analysis aimed to establish the relationship between their molecular structure and biological activity. A literature data for LC50 concentration killing 50% of fish was used. In addition to the standard 2D-QSAR analysis, a comparative molecular field analysis (CoMFA) analysis considering the electrostatic and steric properties of the molecules was also performed. The CoMFA analysis helped the recognition of the steric interactions as playing an important role for aquatic toxicity. In addition, the transport properties and the stability of the compounds studied were also identified as important for their biological activity.

Original languageEnglish
Pages (from-to)633-637
Number of pages5
JournalJournal of Environmental Science and Health - Part B Pesticides, Food Contaminants, and Agricultural Wastes
Volume43
Issue number8
DOIs
Publication statusPublished - Nov 2008

Keywords

  • Aquatic toxicity
  • COMFA
  • Modelling
  • Pesticides
  • QSAR

ASJC Scopus subject areas

  • Food Science
  • Pollution

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