Shu Yu*, J. Christopher McWilliams*, Olivier Dirat, Krista L. Dobo, Amit S. Kalgutkar, Michelle O. Kenyon, Matthew T. Martin, Eric D. Watt and Maik Schuler,
{"title":"A Kinetic Model for Assessing Potential Nitrosamine Carcinogenicity","authors":"Shu Yu*, J. Christopher McWilliams*, Olivier Dirat, Krista L. Dobo, Amit S. Kalgutkar, Michelle O. Kenyon, Matthew T. Martin, Eric D. Watt and Maik Schuler, ","doi":"10.1021/acs.chemrestox.4c0013310.1021/acs.chemrestox.4c00133","DOIUrl":null,"url":null,"abstract":"<p >Understanding the potential carcinogenic potency of nitrosamines is necessary to setting acceptable intake limits. Nitrosamines and the components that can form them are commonly present in food, water, cosmetics, and tobacco. The recent observation of nitrosamines in pharmaceuticals highlighted the need for effective methods to determine acceptable intake limits. Herein, we describe two computational models that utilize properties based upon quantum mechanical calculations in conjunction with mechanistic insights and established data to determine the carcinogenic potency of a variety of common nitrosamines. These models can be applied to experimentally untested nitrosamines to aid in the establishment of acceptable intake limits.</p>","PeriodicalId":31,"journal":{"name":"Chemical Research in Toxicology","volume":"37 8","pages":"1382–1393 1382–1393"},"PeriodicalIF":3.7000,"publicationDate":"2024-07-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Research in Toxicology","FirstCategoryId":"3","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.chemrestox.4c00133","RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
引用次数: 0
Abstract
Understanding the potential carcinogenic potency of nitrosamines is necessary to setting acceptable intake limits. Nitrosamines and the components that can form them are commonly present in food, water, cosmetics, and tobacco. The recent observation of nitrosamines in pharmaceuticals highlighted the need for effective methods to determine acceptable intake limits. Herein, we describe two computational models that utilize properties based upon quantum mechanical calculations in conjunction with mechanistic insights and established data to determine the carcinogenic potency of a variety of common nitrosamines. These models can be applied to experimentally untested nitrosamines to aid in the establishment of acceptable intake limits.
期刊介绍：
Chemical Research in Toxicology publishes Articles, Rapid Reports, Chemical Profiles, Reviews, Perspectives, Letters to the Editor, and ToxWatch on a wide range of topics in Toxicology that inform a chemical and molecular understanding and capacity to predict biological outcomes on the basis of structures and processes. The overarching goal of activities reported in the Journal are to provide knowledge and innovative approaches needed to promote intelligent solutions for human safety and ecosystem preservation. The journal emphasizes insight concerning mechanisms of toxicity over phenomenological observations. It upholds rigorous chemical, physical and mathematical standards for characterization and application of modern techniques.
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