Journal
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
Volume 21, Issue 16, Pages 9727-9741Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s11356-014-2916-6
Keywords
Adsorption; DFT; Hydrophobicity; K-d; K-ow; Molecular descriptors; Polarisability; Soil
Categories
Funding
- Conseil General de la Marne
- Champagne-Ardenne Region
- French Ministry for Research
- European Fund for Regional Development (FEDER)
- University of Reims Champagne-Ardenne (URCA)
- AQUAL CPER Program
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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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