Molecular properties affecting the adsorption coefficient of phenylurea herbicides
| Autor: | Michel Couderchet, Eric Hénon, Emmanuel Guillon, Julie Langeron, Stéphanie Sayen, Alodie Blondel |
|---|---|
| Přispěvatelé: | Institut de Chimie Moléculaire de Reims - UMR 7312 (ICMR), SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-SFR CAP Santé (Champagne-Ardenne Picardie Santé), Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Université de Reims Champagne-Ardenne (URCA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Unité de Recherche Vigne et Vins de Champagne Stress et Environnement - EA 4707 (URVVC), Université de Reims Champagne-Ardenne (URCA)-SFR Condorcet, Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS)-Université de Reims Champagne-Ardenne (URCA)-Université de Picardie Jules Verne (UPJV)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2013 |
| Předmět: |
Quantitative structure–activity relationship
Health Toxicology and Mutagenesis [SDV]Life Sciences [q-bio] Thermodynamics 010501 environmental sciences 01 natural sciences Soil Adsorption Molecular descriptor Linear regression Environmental Chemistry Organic matter 0105 earth and related environmental sciences chemistry.chemical_classification Phenylurea Compounds Molecular Structure Chemistry Herbicides Sorption 04 agricultural and veterinary sciences General Medicine 15. Life on land Pollution Environmental chemistry Soil water 040103 agronomy & agriculture 0401 agriculture forestry and fisheries Environmental Pollutants |
| Zdroj: | Environmental Science and Pollution Research Environmental Science and Pollution Research, Springer Verlag, 2013, 20 (9), pp.6266-6281. ⟨10.1007/s11356-013-1654-5⟩ |
| ISSN: | 0944-1344 1614-7499 |
| Popis: | International audience; The adsorption of 12 pesticides of the phenylurea family was studied by batch experiments in order to determine the adsorption coefficient, K d. The study was conducted in two soils chosen for their differences in organic matter and calcite contents. K d pesticide adsorption coefficients were higher for soil S1 than for soil S2 due to the presence of a higher organic matter content and a lower calcite content in soil S1. To identify pesticide properties governing retention, 18 molecular descriptors were considered. Class-specific quantitative structure-property relationship (QSPR) soil sorption models using one, two, and three descriptors were developed from our experimental data using linear regressions. One of the aims of this work was to check whether QSPR models that did not include literature values of K ow were able to predict K d coefficients in satisfactory agreement with our experimental data. The influence of the level of theory in determining K ow and polarisability predictors on the predictive performance of the model was also examined by comparing quantum chemistry and empirical (QikProp) approaches. The one-descriptor model using "quantum" polarisability α was found to perform almost as well as or better than the other models. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink