为PFAS提供可重复的基于结构的化学分类,以通知和评估毒性和毒性动力学测试。

IF 3.1 Q2 TOXICOLOGY
Grace Patlewicz, Ann M. Richard, Antony J. Williams, Richard S. Judson, Russell S. Thomas
{"title":"为PFAS提供可重复的基于结构的化学分类,以通知和评估毒性和毒性动力学测试。","authors":"Grace Patlewicz,&nbsp;Ann M. Richard,&nbsp;Antony J. Williams,&nbsp;Richard S. Judson,&nbsp;Russell S. Thomas","doi":"10.1016/j.comtox.2022.100250","DOIUrl":null,"url":null,"abstract":"<div><p>Per- and Polyfluoroalkyl substances (PFAS) are a class of synthetic chemicals that are in widespread use and present concerns for persistence, bioaccumulation and toxicity. Whilst a handful of PFAS have been characterised for their hazard profiles, the vast majority of PFAS have not been studied. The US Environmental Protection Agency (EPA) undertook a research project to screen ∼150 PFAS through an array of different <em>in vitro</em> high throughput toxicity and toxicokinetic tests in order to inform chemical category and read-across approaches. A previous publication described the rationale behind the selection of an initial set of 75 PFAS, whereas herein, we describe how various category approaches were applied and extended to inform the selection of a second set of 75 PFAS from our library of approximately 430 commercially procured PFAS. In particular, we focus on the challenges in grouping PFAS for prospective analysis and how we have sought to develop and apply objective structure-based categories to profile the testing library and other PFAS inventories. We additionally illustrate how these categories can be enriched with other information to facilitate read-across inferences once experimental data become available. The availability of flexible, objective, reproducible and chemically intuitive categories to explore PFAS constitutes an important step forward in prioritising PFAS for further testing and assessment.</p></div>","PeriodicalId":37651,"journal":{"name":"Computational Toxicology","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2022-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"6","resultStr":"{\"title\":\"Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing\",\"authors\":\"Grace Patlewicz,&nbsp;Ann M. Richard,&nbsp;Antony J. Williams,&nbsp;Richard S. Judson,&nbsp;Russell S. Thomas\",\"doi\":\"10.1016/j.comtox.2022.100250\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Per- and Polyfluoroalkyl substances (PFAS) are a class of synthetic chemicals that are in widespread use and present concerns for persistence, bioaccumulation and toxicity. Whilst a handful of PFAS have been characterised for their hazard profiles, the vast majority of PFAS have not been studied. The US Environmental Protection Agency (EPA) undertook a research project to screen ∼150 PFAS through an array of different <em>in vitro</em> high throughput toxicity and toxicokinetic tests in order to inform chemical category and read-across approaches. A previous publication described the rationale behind the selection of an initial set of 75 PFAS, whereas herein, we describe how various category approaches were applied and extended to inform the selection of a second set of 75 PFAS from our library of approximately 430 commercially procured PFAS. In particular, we focus on the challenges in grouping PFAS for prospective analysis and how we have sought to develop and apply objective structure-based categories to profile the testing library and other PFAS inventories. We additionally illustrate how these categories can be enriched with other information to facilitate read-across inferences once experimental data become available. The availability of flexible, objective, reproducible and chemically intuitive categories to explore PFAS constitutes an important step forward in prioritising PFAS for further testing and assessment.</p></div>\",\"PeriodicalId\":37651,\"journal\":{\"name\":\"Computational Toxicology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2022-11-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"6\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Toxicology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S246811132200038X\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"TOXICOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Toxicology","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S246811132200038X","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"TOXICOLOGY","Score":null,"Total":0}
引用次数: 6

摘要

全氟烷基和多氟烷基物质是一类广泛使用的合成化学品,其持久性、生物累积性和毒性令人担忧。虽然少数全氟辛烷磺酸已根据其危害特征进行了表征,但绝大多数全氟辛烷酸尚未进行研究。美国环境保护局(EPA)开展了一项研究项目,通过一系列不同的体外高通量毒性和毒代动力学测试筛选约150种PFAS,以告知化学类别和跨方法。先前的一份出版物描述了选择最初的75种PFAS的基本原理,而在本文中,我们描述了如何应用和扩展各种类别的方法,以告知从我们的约430种商业采购的PFAS库中选择第二组75种PFAS。特别是,我们关注对PFAS进行前瞻性分析的挑战,以及我们如何寻求开发和应用基于客观结构的类别来描述测试库和其他PFAS清单。我们还说明了一旦实验数据可用,如何用其他信息丰富这些类别,以便于跨推断进行阅读。灵活、客观、可重复和化学直观的类别可用于探索全氟辛烷磺酸,这是在优先考虑全氟辛烷酸进行进一步测试和评估方面迈出的重要一步。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Towards reproducible structure-based chemical categories for PFAS to inform and evaluate toxicity and toxicokinetic testing

Per- and Polyfluoroalkyl substances (PFAS) are a class of synthetic chemicals that are in widespread use and present concerns for persistence, bioaccumulation and toxicity. Whilst a handful of PFAS have been characterised for their hazard profiles, the vast majority of PFAS have not been studied. The US Environmental Protection Agency (EPA) undertook a research project to screen ∼150 PFAS through an array of different in vitro high throughput toxicity and toxicokinetic tests in order to inform chemical category and read-across approaches. A previous publication described the rationale behind the selection of an initial set of 75 PFAS, whereas herein, we describe how various category approaches were applied and extended to inform the selection of a second set of 75 PFAS from our library of approximately 430 commercially procured PFAS. In particular, we focus on the challenges in grouping PFAS for prospective analysis and how we have sought to develop and apply objective structure-based categories to profile the testing library and other PFAS inventories. We additionally illustrate how these categories can be enriched with other information to facilitate read-across inferences once experimental data become available. The availability of flexible, objective, reproducible and chemically intuitive categories to explore PFAS constitutes an important step forward in prioritising PFAS for further testing and assessment.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Computational Toxicology
Computational Toxicology Computer Science-Computer Science Applications
CiteScore
5.50
自引率
0.00%
发文量
53
审稿时长
56 days
期刊介绍: Computational Toxicology is an international journal publishing computational approaches that assist in the toxicological evaluation of new and existing chemical substances assisting in their safety assessment. -All effects relating to human health and environmental toxicity and fate -Prediction of toxicity, metabolism, fate and physico-chemical properties -The development of models from read-across, (Q)SARs, PBPK, QIVIVE, Multi-Scale Models -Big Data in toxicology: integration, management, analysis -Implementation of models through AOPs, IATA, TTC -Regulatory acceptance of models: evaluation, verification and validation -From metals, to small organic molecules to nanoparticles -Pharmaceuticals, pesticides, foods, cosmetics, fine chemicals -Bringing together the views of industry, regulators, academia, NGOs
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信