Department of Chemical Engineering and Environmental Technology, University of Valladolid, Calle Dr. Mergelina s/n, 47011 Valladolid, Spain(1); Department of Chemistry, Faculty of Sciences and Technology, University of Carabobo, Av. Salvador Allende, Campus Bárbula, Carabobo, Bolivarian Republic of Venezuela(3).
J Environ Manage. 2013 Nov 15;129:384-97. doi: 10.1016/j.jenvman.2013.06.035. Epub 2013 Aug 28.
A wide range of Pharmaceuticals and Personal Care Products (PPCPs) are present in the environment, and many of their adverse effects are unknown. The emergence of new compounds or changes in regulations have led to dynamical studies of occurrence, impact and treatment, which consider geographical areas and trends in consumption and innovation in the pharmaceutical industry. A Quantitative study of Structure-Activity Relationship ((Q)SAR) was performed to assess the possible adverse effects of ninety six PPCPs and metabolites with negligible experimental data and establish a ranking of concern, which was supported by the EPA EPI Suite™ interface. The environmental and toxicological indexes, the persistence (P), the bioaccumulation (B), the toxicity (T) (extensive) and the occurrence in Spanish aquatic environments (O) (intensive) were evaluated. The most hazardous characteristics in the largest number of compounds were generated by the P index, followed by the T and B indexes. A high number of metabolites has a concern score equal to or greater than their parent compounds. Three PBT and OPBT rankings of concern were proposed using the total and partial ranking method (supported by a Hasse diagram) by the Decision Analysis by Ranking Techniques (DART) tool, which was recently recommended by the European Commission. An analysis of the sensibility of the relative weights of these indexes has been conducted. Hormones, antidepressants (and their metabolites), blood lipid regulators and all of the personal care products considered in this study were at the highest levels of risk according to the PBT and OPBT total rankings. Furthermore, when the OPBT partial ranking was performed, X-ray contrast media, H2 blockers and some antibiotics were included at the highest level of concern. It is important to improve and incorporate useful indexes for the predicted environmental impact of PPCPs and metabolites and thus focus experimental analysis on the compounds that require urgent attention.
环境中存在着广泛的药品和个人护理产品（PPCPs），其中许多的不良反应还不为人知。新化合物的出现或法规的变化导致了对其环境出现、影响和处理的动态研究，这些研究考虑了地理区域以及药品行业消费和创新的趋势。对 96 种药品和个人护理产品及其代谢物进行了定量构效关系（QSAR）研究，以评估其可能的不良反应，并利用 EPA EPI SuiteTM 界面建立关注等级排序。对环境和毒理学指标、持久性（P）、生物累积性（B）、毒性（T）（广泛性）和在西班牙水生环境中的出现情况（O）（密集性）进行了评估。在大多数化合物中，最具危害性的特征是由 P 指数生成的，其次是 T 和 B 指数。大量代谢物的关注分数等于或大于其母体化合物。使用基于决策分析的等级排序技术（DART）工具，利用总排名和部分排名方法（由哈塞图支持），提出了三个 PBT 和 OPBT 关注等级排序，该工具最近得到了欧盟委员会的推荐。还对这些指数的相对权重的灵敏度进行了分析。在本研究中考虑的激素、抗抑郁药（及其代谢物）、血脂调节剂和所有个人护理产品，根据 PBT 和 OPBT 总排名，都处于风险最高的水平。此外，当进行 OPBT 部分排名时，X 射线造影剂、H2 阻滞剂和一些抗生素也被列入了最高关注级别。重要的是，要改进并纳入对 PPCPs 和代谢物的预测环境影响有用的指标，从而将实验分析集中在需要紧急关注的化合物上。
