{"title":"Analysis of oral and inhalation toxicity of per- and polyfluoroalkylated organic compounds in rats and mice using multivariate QSAR.","authors":"N A B R da Silva, E B de Melo","doi":"10.1080/1062936X.2024.2417250","DOIUrl":null,"url":null,"abstract":"<p><p>Per- and polyfluoroalkylated organic compounds (PFAs) are versatile compounds extensively used in global industries. However, they are also persistent organic pollutants (POPs). This study aimed to develop new models for assessing oral and inhalation toxicity in rat and mice models. A set of 407 PFAs from the literature was divided into four groups based on the endpoints of interest. The models were constructed using only 2D structure descriptors derived from SMILES strings. The resulting models showed a strong statistical quality for all endpoints. They present an applicability domain (AD) that ensures good reliability, and provided meaningful interpretation, which are partially supported by existing literature. Consequently, these models are valuable for understanding how PFAs exert their toxic effect on mammals and for predicting the risk associated with these significant industrial chemical agents.</p>","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":" ","pages":"877-897"},"PeriodicalIF":2.3000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"SAR and QSAR in Environmental Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/1062936X.2024.2417250","RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/10/18 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Per- and polyfluoroalkylated organic compounds (PFAs) are versatile compounds extensively used in global industries. However, they are also persistent organic pollutants (POPs). This study aimed to develop new models for assessing oral and inhalation toxicity in rat and mice models. A set of 407 PFAs from the literature was divided into four groups based on the endpoints of interest. The models were constructed using only 2D structure descriptors derived from SMILES strings. The resulting models showed a strong statistical quality for all endpoints. They present an applicability domain (AD) that ensures good reliability, and provided meaningful interpretation, which are partially supported by existing literature. Consequently, these models are valuable for understanding how PFAs exert their toxic effect on mammals and for predicting the risk associated with these significant industrial chemical agents.
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.
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