title: First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals.
abstract: 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.
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India.
authors.forename: Supratik
authors.initials: S
authors.lastname: Kar
authors.forename: Kunal
authors.initials: K
authors.lastname: Roy
mesh_terms: D000818:Animals; D003621:Daphnia / Q000187:drug effects*; D005399:Fishes / Q000502:physiology*; D004364:Pharmaceutical Preparations; D014874:Water Pollutants, Chemical / Q000633:toxicity*
chemical_list: D004364:Pharmaceutical Preparations; D014874:Water Pollutants, Chemical