Categorizing chlordecone potential degradation products to explore their environmental fate

EA BIOmE SUPDAT INRAInternational audienceChlordecone (C10Cl10O; CAS number 143-50-0) has been used extensively as an organochlorine insecticide but is nowadays banned and listed on annex A in The Stockholm Convention on Persistent Organic Pollutants (POPs). Although experimental evidences of biodegradation of this compound are scarce, several dechlorination products have been proposed by Dolfing et al. (2012) using Gibbs free energy calculations to explore different potential transformation routes. We here present the results of an in silico classification (TyPol - Typology of Pollutants) of chlordecone transformation products (TPs) based on statistical analyses combining several environmental endpoints and structural molecular descriptors. Starting from the list of putative chlordecone TPs and considering available data on degradation routes of other organochlorine compounds, we used different clustering strategies to explore the potential environmental behaviour of putative chlordecone TPs from the knowledge on their molecular descriptors. The method offers the possibility to focus on TPs present in different classes and to infer their environmental fate. Thus, we have deduced some hypothetical trends for the environmental behaviour of TPs of chlordecone assuming that TPs, which were clustered away from chlordecone, would have different environmental fate and ecotoxicological impact compared to chlordecone. Our findings suggest that mono- and di-hydrochlordecone, which are TPs of chlordecone often found in contaminated soils, may have similar environmental behaviour in terms of persistence

SILEX-LBE: Système d'Information pour L'EXpérimentation du Laboratoire de Biotechnologie de l'Environnement

Le système d’information SILEX-LBE assure la gestion des données pour le suivi en ligne de procédés de dégradation par voie sèche ou liquide en conditions anaérobies et de procédé de production de micro-algues. Il est connecté aux systèmes d'acquisition des données en ligne issus de capteurs, d'analyseurs automatisés ou semi-automatisés. Il sert aujourd’hui à l’acquisition et le contrôle de 5 bioprocédés de taille pilote, 26 bioprocédés de taille laboratoire au LBE. Il permet de collecter, afficher et analyser les données collectées sur les bioprocédés, qu’il s’agisse de données mesurées par des capteurs ou des observations et mesures réalisées par les opérateurs. Il présente les données via une interface web

ALFIs: Alcoholic Fermentation Information System

il s'agit d'un type de produit dont les métadonnées ne correspondent pas aux métadonnées attendues dans les autres types de produit : SOFTWAREIt is a scientific Information System dedicated to the study of alcoholic fermentation. It allows acquisition, annotation, consultation of the on-line or off-line measurements. Alfis also handles complex data and the description of winemaking operations. Thousands of fermentations done at the UMR SPO in Montpellier (volume 1L) and the experimental unit of Pech-Rouge Gruissan (volume 100L) are accessible via a dedicated website. Alfis also allows real-time monitoring of fermentation on the sites of Montpellier and Pech-Rouge.Alfis est un système d'information scientifique dédié à l'étude de la fermentation alcoolique. Il permet l'acquision, l'annotation, la consultation des mesures en ligne ou hors ligne. Alfis gère également les données complexes (par exemple des comptages) ainsi que la desciption fine des opérations oenologiques. Plusieurs milliers de fermentations réalisées à l'UMR SPO de Montpellier (volume 1 L ) ainsi qu'à l'unité expérimentale de Pech Rouge à Gruissan (volume 100l) sont accessibles via un site WEB dédié. Alfis permet également le suivi en temps réel des fermentations sur les sites de Montpellier et Pech Rouge

TyPol - a new methodology for organic pollutants clustering based on their molecular characteristics and environmental behavior

Following legislation, the assessment of the environmental risks of 30000–100000 chemical substances is required for their registration dossiers. However, their behavior in the environment and their transfer to environmental components such as water or atmosphere are studied for only a very small proportion of the chemical in laboratory tests or monitoring studies because it is time-consuming and/or cost prohibitive Therefore, the objective of this work was to develop a new methodology, TyPol, to classify organic compounds, and their degradation products, according to both their behavior in the environment and their molecular properties. The strategy relies on partial least squares analysis and hierarchical clustering. The calculation of molecular descriptors is based on an in silico approach, and the environmental endpoints (i.e. environmental parameters) are extracted from several available databases and literature.The classification of 215 organic compounds inputted in TyPol for this proof-of-concept study showed that the combination of some specific molecular descriptors could be related to a particular behavior in the environment. TyPol also provided an analysis of similarities (or dissimilarities) between organic compounds and their degradation products. Among the 24 degradation products that were inputted, 58% were found in the same cluster as their parents. The robustness of the method was tested and shown to be good. TyPol could help to predict the environmental behavior of a ‘‘new’’ compound (parent compound or degradation product) from its affiliation to one cluster, but also to select representative substances from a large data set in order to answer some specific questions regarding their behavior in the environment

Clustering pesticides according to their molecular properties and their impacts by considering additional ecotoxicological parameters in the TyPol method

Clustering pesticides according to their molecular properties and their impacts by considering additional ecotoxicological parameters in the TyPol method. EGU 2017, European Geophysical Union General Assembly 201