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Molecular properties affecting the adsorption coefficient of pesticides from various chemical families


Forty pesticides were selected in function of their chemical families and their physico-chemical properties to represent a wide range of pesticide properties. Adsorption of these pesticides was studied on two soils by batch experiments. The two soils differed largely in organic matter and calcite contents. Distribution coefficient K d was determined for each pesticide on the two soils. Adsorption was higher for the soil having the highest organic matter content and the lowest calcite content. In order to identify pesticide properties governing retention, eight molecular descriptors were determined from three-dimensional (3D) structure of molecules. Class-specific quantitative structure properties relationship (QSPR) soil adsorption models using one and two parameters were developed from experimental K d. Three properties seemed to influence most retention of pesticides: hydrophobicity, solubility, and polarisability. Models combining these properties were suggested and discussed.

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This research is part of the AQUAL CPER Program. It was financed by the ‘Conseil Général de la Marne’, the Champagne-Ardenne Region, the French Ministry for Research, and the European Fund for Regional Development (FEDER). We are grateful to the ‘Conseil Général de la Marne’ for a grant to JL, and the Champagne-Ardenne Region for a grant to AB. This work was supported by both the computational centre and the molecular modelling platform of the University of Reims Champagne-Ardenne (URCA). The C.R.I.H.A.N Computing Centre is acknowledged for the CPU time donated.

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Correspondence to Stéphanie Sayen.

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Langeron, J., Blondel, A., Sayen, S. et al. Molecular properties affecting the adsorption coefficient of pesticides from various chemical families. Environ Sci Pollut Res 21, 9727–9741 (2014).

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  • Adsorption
  • DFT
  • Hydrophobicity
  • K d
  • K ow
  • Molecular descriptors
  • Polarisability
  • Soil