Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India.
Chemosphere. 2010 Oct;81(6):738-47. doi: 10.1016/j.chemosphere.2010.07.019. Epub 2010 Aug 9.
Pharmaceuticals being extensively and progressively used in human and veterinary medicine are emerging as significant environmental contaminants. Pharmaceuticals are designed to have a specific mode of action and many of them are persistent in the body. These features among others make pharmaceuticals to be evaluated for potential effects on aquatic flora and fauna. Low levels of pharmaceuticals have been detected in many countries in sewage treatment plant effluents, surface waters, groundwater and drinking waters. In contrast, there is a general scarcity of publicly available ecotoxicological data concerning pharmaceuticals. Interspecies toxicity correlations provide a tool for estimating contaminant sensitivity with known levels of uncertainty for a diversity of wildlife species. In this context, we have developed interspecies toxicity correlation between Daphnia magna (zooplankton) and fish (species according to OECD guidelines) assessing the ecotoxicological hazard potential of diverse 77 pharmaceuticals. The developed models are validated and consensus models are presented to predict toxicity of the individual compounds for any one species when the data for the other species are available. Informative illustrations of the contributing structural fragments which are responsible for the greater toxicity of the diverse pharmaceuticals are identified by the developed models. Developed models are also used to predict fish toxicities of 59 pharmaceuticals (for which Daphnia toxicities are present) and Daphnia toxicities of 30 pharmaceuticals (for which fish toxicities are present). This study will allow a better and comprehensive risk assessment of pharmaceuticals for which toxicity data is missing for a particular endpoint.
药品在人类和兽医医学中被广泛和逐步地使用，正在成为重要的环境污染物。药品的设计目的是具有特定的作用模式，其中许多在体内具有持久性。这些特征使得药品需要评估其对水生植物和动物的潜在影响。在许多国家的污水处理厂废水、地表水、地下水和饮用水中都检测到了低水平的药品。相比之下，关于药品的生态毒理学数据普遍匮乏。种间毒性相关性提供了一种工具，可以在已知的不确定性水平下估计多种野生动物物种的污染物敏感性。在这种情况下，我们已经开发了浮游动物（水蚤）和鱼类（根据 OECD 指南的物种）之间的种间毒性相关性，评估了 77 种不同药品的生态毒理危害潜力。所开发的模型经过验证，并提出了共识模型，以便在其他物种的数据可用时，预测任何一个物种的单个化合物的毒性。通过所开发的模型确定了导致不同药品更高毒性的结构片段的信息性说明。还使用开发的模型来预测 59 种药品（其中存在水蚤毒性）的鱼类毒性和 30 种药品（其中存在鱼类毒性）的水蚤毒性。这项研究将允许对特定终点缺少毒性数据的药品进行更好和全面的风险评估。
