INRA, Université de Toulouse, UMR 1331 Toxalim, Research Centre in Food Toxicology, F-31027 Toulouse, France; INRA, UR 050, Laboratoire de Biotechnologie de l'Environnement, Avenue des Etangs, F-11100 Narbonne, France.
INRA, UR 251 PESSAC, Route de St Cyr, F-78026 Versailles, France.
Chemosphere. 2014 Sep;111:613-22. doi: 10.1016/j.chemosphere.2014.05.020. Epub 2014 Jun 5.
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.
根据法规，需要对 30000-100000 种化学物质的环境风险进行评估，作为其注册档案的一部分。然而，由于实验室测试或监测研究既耗时又昂贵，因此只有一小部分化学物质的环境行为及其向水或大气等环境成分的转移情况在这些测试或研究中进行了研究。因此，这项工作的目的是开发一种新的方法 TyPol，根据有机化合物及其降解产物在环境中的行为和分子特性对其进行分类。该策略依赖于偏最小二乘分析和层次聚类。分子描述符的计算基于一种计算方法，而环境终点（即环境参数）则从几个可用数据库和文献中提取。在这项概念验证研究中，有 215 种有机化合物输入到 TyPol 中进行分类，结果表明，某些特定分子描述符的组合可能与特定的环境行为有关。TyPol 还提供了有机化合物及其降解产物之间相似性（或差异性）的分析。在输入的 24 种降解产物中，有 58%与其母体化合物位于同一聚类中。该方法的稳健性经过测试，结果良好。TyPol 可以帮助从一个聚类中预测“新”化合物（母体化合物或降解产物）的环境行为，还可以从大量数据集中选择有代表性的物质，以回答有关其环境行为的一些具体问题。
