{"title":"用于计算 USEtox 生态毒性特征因子的生态毒性效应因子","authors":"Rahul Aggarwal","doi":"10.1186/s12302-024-00947-0","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Background</h3><p>This study aims to tackle the lack of freshwater ecotoxicological effect factors (EFs) crucial for determining freshwater ecotoxicity characterization factors (CFs) using the widely accepted scientific consensus USEtox model for ecotoxicity impact characterization. The objectives are: (1) to offer a collection of experimental EFs to support USEtox ecotoxicity characterization factor computations and (2) to contrast ecotoxicity data produced by various quantitative structure–activity relationship (QSAR) models against experimental data.</p><h3 data-test=\"abstract-sub-heading\">Results</h3><p>Experimental ecotoxicity data were gathered from the REACH database and CompTox Version 2.1.1, which includes toxicity information from ToxValDB v9.4. QSAR-driven ecotoxicity data were extracted from ECOSAR v1.11 and T.E.S.T. v5.1.2. The experimental and estimated data underwent a harmonization process to ensure consistency. Subsequently, aquatic ecotoxicological EFs were determined. The merged REACH and CompTox databases list EFs for 11,295 substances, each identified by a unique CAS number. Among these, the USEtox database already catalogs 2426 substances with freshwater ecotoxicological EFs. This study expanded on that by calculating EFs for an additional 8869 substances. Using estimated data, EFs were determined for 6029 chemicals based on ECOSAR data and 6762 chemicals using TEST data.</p><h3 data-test=\"abstract-sub-heading\">Conclusions</h3><p>This study calculated EFs for an additional 8869 substances, thereby broadening their inclusion in LCA evaluations. When integrated with the USEtox EFs database, this research encompasses 11,368 chemicals. The high correlation observed between experimental EFs and those in the USEtox database lends significant confidence to the calculations for chemicals not listed in USEtox. Conversely, the low correlation between estimated EFs and those in USEtox suggests limited confidence in calculations based on estimated data. Furthermore, the disparity in correlations between EFs calculated using ECOSAR and TEST indicates that different QSARs can yield varied results. This discrepancy underscores the need for caution when relying on estimated data. Given that EFs are contingent on data availability, it is imperative to periodically update EFs as new data emerges.</p>","PeriodicalId":546,"journal":{"name":"Environmental Sciences Europe","volume":null,"pages":null},"PeriodicalIF":6.0000,"publicationDate":"2024-07-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Ecotoxicological effect factors for calculating USEtox ecotoxicity characterization factors\",\"authors\":\"Rahul Aggarwal\",\"doi\":\"10.1186/s12302-024-00947-0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<h3 data-test=\\\"abstract-sub-heading\\\">Background</h3><p>This study aims to tackle the lack of freshwater ecotoxicological effect factors (EFs) crucial for determining freshwater ecotoxicity characterization factors (CFs) using the widely accepted scientific consensus USEtox model for ecotoxicity impact characterization. The objectives are: (1) to offer a collection of experimental EFs to support USEtox ecotoxicity characterization factor computations and (2) to contrast ecotoxicity data produced by various quantitative structure–activity relationship (QSAR) models against experimental data.</p><h3 data-test=\\\"abstract-sub-heading\\\">Results</h3><p>Experimental ecotoxicity data were gathered from the REACH database and CompTox Version 2.1.1, which includes toxicity information from ToxValDB v9.4. QSAR-driven ecotoxicity data were extracted from ECOSAR v1.11 and T.E.S.T. v5.1.2. The experimental and estimated data underwent a harmonization process to ensure consistency. Subsequently, aquatic ecotoxicological EFs were determined. The merged REACH and CompTox databases list EFs for 11,295 substances, each identified by a unique CAS number. Among these, the USEtox database already catalogs 2426 substances with freshwater ecotoxicological EFs. This study expanded on that by calculating EFs for an additional 8869 substances. Using estimated data, EFs were determined for 6029 chemicals based on ECOSAR data and 6762 chemicals using TEST data.</p><h3 data-test=\\\"abstract-sub-heading\\\">Conclusions</h3><p>This study calculated EFs for an additional 8869 substances, thereby broadening their inclusion in LCA evaluations. When integrated with the USEtox EFs database, this research encompasses 11,368 chemicals. The high correlation observed between experimental EFs and those in the USEtox database lends significant confidence to the calculations for chemicals not listed in USEtox. Conversely, the low correlation between estimated EFs and those in USEtox suggests limited confidence in calculations based on estimated data. Furthermore, the disparity in correlations between EFs calculated using ECOSAR and TEST indicates that different QSARs can yield varied results. This discrepancy underscores the need for caution when relying on estimated data. Given that EFs are contingent on data availability, it is imperative to periodically update EFs as new data emerges.</p>\",\"PeriodicalId\":546,\"journal\":{\"name\":\"Environmental Sciences Europe\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":6.0000,\"publicationDate\":\"2024-07-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Environmental Sciences Europe\",\"FirstCategoryId\":\"93\",\"ListUrlMain\":\"https://doi.org/10.1186/s12302-024-00947-0\",\"RegionNum\":3,\"RegionCategory\":\"环境科学与生态学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ENVIRONMENTAL SCIENCES\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Environmental Sciences Europe","FirstCategoryId":"93","ListUrlMain":"https://doi.org/10.1186/s12302-024-00947-0","RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENVIRONMENTAL SCIENCES","Score":null,"Total":0}
引用次数: 0
摘要
背景本研究旨在解决淡水生态毒理学效应因子(EFs)缺乏的问题,该效应因子对于利用广泛接受的科学共识 USEtox 生态毒性影响表征模型确定淡水生态毒性表征因子(CFs)至关重要。目标是(结果实验性生态毒性数据来自 REACH 数据库和 CompTox 2.1.1 版,其中包括来自 ToxValDB v9.4 的毒性信息。从 ECOSAR v1.11 和 T.E.S.T. v5.1.2 中提取了 QSAR 驱动的生态毒性数据。实验数据和估计数据经过统一处理,以确保一致性。随后,确定了水生生态毒理学 EFs。合并后的 REACH 和 CompTox 数据库列出了 11,295 种物质的 EFs,每种物质都有唯一的 CAS 编号。其中,USEtox 数据库已经为 2426 种物质编制了淡水生态毒理学 EFs 目录。本研究在此基础上进一步计算了另外 8869 种物质的 EF 值。通过估算数据,根据 ECOSAR 数据确定了 6029 种化学物质的 EF 值,根据 TEST 数据确定了 6762 种化学物质的 EF 值。与 USEtox EFs 数据库整合后,这项研究涵盖了 11,368 种化学品。实验得出的 EFs 与 USEtox 数据库中的 EFs 高度相关,这为 USEtox 数据库中未列出的化学物质的计算结果提供了极大的可信度。相反,估算的 EF 与 USEtox 数据库中的 EF 之间的相关性较低,这表明根据估算数据进行计算的可信度有限。此外,使用 ECOSAR 和 TEST 计算的 EFs 之间的相关性差异表明,不同的 QSAR 可能会产生不同的结果。这种差异突出表明,在依赖估计数据时需要谨慎。鉴于 EF 值取决于数据的可用性,因此必须随着新数据的出现定期更新 EF 值。
Ecotoxicological effect factors for calculating USEtox ecotoxicity characterization factors
Background
This study aims to tackle the lack of freshwater ecotoxicological effect factors (EFs) crucial for determining freshwater ecotoxicity characterization factors (CFs) using the widely accepted scientific consensus USEtox model for ecotoxicity impact characterization. The objectives are: (1) to offer a collection of experimental EFs to support USEtox ecotoxicity characterization factor computations and (2) to contrast ecotoxicity data produced by various quantitative structure–activity relationship (QSAR) models against experimental data.
Results
Experimental ecotoxicity data were gathered from the REACH database and CompTox Version 2.1.1, which includes toxicity information from ToxValDB v9.4. QSAR-driven ecotoxicity data were extracted from ECOSAR v1.11 and T.E.S.T. v5.1.2. The experimental and estimated data underwent a harmonization process to ensure consistency. Subsequently, aquatic ecotoxicological EFs were determined. The merged REACH and CompTox databases list EFs for 11,295 substances, each identified by a unique CAS number. Among these, the USEtox database already catalogs 2426 substances with freshwater ecotoxicological EFs. This study expanded on that by calculating EFs for an additional 8869 substances. Using estimated data, EFs were determined for 6029 chemicals based on ECOSAR data and 6762 chemicals using TEST data.
Conclusions
This study calculated EFs for an additional 8869 substances, thereby broadening their inclusion in LCA evaluations. When integrated with the USEtox EFs database, this research encompasses 11,368 chemicals. The high correlation observed between experimental EFs and those in the USEtox database lends significant confidence to the calculations for chemicals not listed in USEtox. Conversely, the low correlation between estimated EFs and those in USEtox suggests limited confidence in calculations based on estimated data. Furthermore, the disparity in correlations between EFs calculated using ECOSAR and TEST indicates that different QSARs can yield varied results. This discrepancy underscores the need for caution when relying on estimated data. Given that EFs are contingent on data availability, it is imperative to periodically update EFs as new data emerges.
期刊介绍:
ESEU is an international journal, focusing primarily on Europe, with a broad scope covering all aspects of environmental sciences, including the main topic regulation.
ESEU will discuss the entanglement between environmental sciences and regulation because, in recent years, there have been misunderstandings and even disagreement between stakeholders in these two areas. ESEU will help to improve the comprehension of issues between environmental sciences and regulation.
ESEU will be an outlet from the German-speaking (DACH) countries to Europe and an inlet from Europe to the DACH countries regarding environmental sciences and regulation.
Moreover, ESEU will facilitate the exchange of ideas and interaction between Europe and the DACH countries regarding environmental regulatory issues.
Although Europe is at the center of ESEU, the journal will not exclude the rest of the world, because regulatory issues pertaining to environmental sciences can be fully seen only from a global perspective.