Prioritizing pharmaceutically active compounds (PhACs) based on occurrence-persistency-mobility-toxicity (OPMT) criteria: an application to the Brazilian scenario.

IF 2.3 3区环境科学与生态学 Q3 CHEMISTRY, MULTIDISCIPLINARY SAR and QSAR in Environmental Research Pub Date : 2023-10-01 Epub Date: 2023-12-04 DOI:10.1080/1062936X.2023.2287516

V Roveri, L Lopes Guimarães, A T Correia

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Abstract

A study of Quantitative Structure Activity Relationship (QSAR) was performed to assess the possible adverse effects of 25 pharmaceuticals commonly found in the Brazilian water compartments and to establish a ranking of environmental concern. The occurrence (O), the persistence (P), the mobility (M), and the toxicity (T) of these compounds in the Brazilian drinking water reservoirs were evaluated. Moreover, to verify the predicted OPMT dataset outcomes, a quality index (QI) was also developed and applied. The main results showed that: (i) after in silico predictions through VEGA QSAR, 19 from 25 pharmaceuticals consumed in Brazil were classified as persistent; (ii) moreover, after in silico predictions through OPERA QSAR, 15 among those 19 compounds considered persistent, were also classified as mobile or very mobile. On the other hand, the results of toxicity indicate that only 9 pharmaceuticals were classified with the highest toxicity level. Ultimately, the QI of 7 from 25 pharmaceuticals were categorized as 'optimal'; 15 pharmaceuticals were categorized as 'good'; and only 3 pharmaceuticals were categorized as 'regular'. Therefore, based on the QI criteria used, it is possible to assume that this OPMT prediction dataset had a good reliability. Efforts to reduce emissions of OPMT-pharmaceuticals in Brazilian drinking water reservoirs are encouraged.

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根据发生-持久性-流动性-毒性(OPMT)标准对药物活性化合物(PhACs)进行优先排序:在巴西的应用。

一项定量结构-活性关系(QSAR)研究对巴西水域中常见的25种药物可能产生的不良影响进行了评估，并对环境问题进行了排序。评价了巴西饮用水水库中这些化合物的赋存率(O)、持久性(P)、迁移率(M)和毒性(T)。此外，为了验证预测的OPMT数据集结果，还开发并应用了质量指标(QI)。主要结果表明:(i)通过VEGA QSAR进行计算机预测后，巴西消费的25种药物中有19种被归类为持久性;(ii)此外，通过OPERA QSAR进行计算机预测后，19种被认为具有持久性的化合物中有15种也被归类为可移动或非常可移动。另一方面，毒性结果表明，只有9种药物被划分为最高毒性水平。最终，25种药物中有7种的QI被归类为“最佳”;15种药品被归类为“良好”;只有3种药物被归类为“常规”。因此，基于所使用的QI标准，可以假设该OPMT预测数据集具有良好的可靠性。鼓励努力减少巴西饮用水水库中opmt药物的排放。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

SAR and QSAR in Environmental Research 环境科学-毒理学

CiteScore

5.20

自引率

20.00%

发文量

审稿时长

>24 weeks

期刊介绍： SAR and QSAR in Environmental Research is an international journal welcoming papers on the fundamental and practical aspects of the structure-activity and structure-property relationships in the fields of environmental science, agrochemistry, toxicology, pharmacology and applied chemistry. A unique aspect of the journal is the focus on emerging techniques for the building of SAR and QSAR models in these widely varying fields. The scope of the journal includes, but is not limited to, the topics of topological and physicochemical descriptors, mathematical, statistical and graphical methods for data analysis, computer methods and programs, original applications and comparative studies. In addition to primary scientific papers, the journal contains reviews of books and software and news of conferences. Special issues on topics of current and widespread interest to the SAR and QSAR community will be published from time to time.