Chrysanthos Stergiopoulos, Fotios Tsopelas, Maria Ochsenkühn-Petropoulou, Klara Valko
{"title":"预测化妆品配方中使用的有机紫外线过滤剂的急性水生毒性。","authors":"Chrysanthos Stergiopoulos, Fotios Tsopelas, Maria Ochsenkühn-Petropoulou, Klara Valko","doi":"10.5599/admet.2364","DOIUrl":null,"url":null,"abstract":"<p><strong>Background and purpose: </strong>Organic UV filters are commonly used in sunscreen and cosmetic formulations to protect against harmful UV radiation. However, concerns have emerged over their potential toxic effects on aquatic organisms. This study aims to investigate the acute aquatic toxicity of 13 organic UV filters and determine whether phospholipid binding, measured through biomimetic chromatographic methods, is a better predictor of toxicity than the traditionally used octanol-water partition coefficient (log <i>P</i>).</p><p><strong>Experimental approach: </strong>The chromatographic retention of the 13 UV filters was measured on an immobilized artificial membrane (IAM) stationary phase to assess phospholipid binding. These measurements were then applied to previously established predictive models, originally developed for pharmaceutical compounds, to estimate acute aquatic toxicity endpoints of 48-hour LC<sub>50</sub> for fish and the 48-hour EC<sub>50</sub> (immobilization) for Daphnia magna.</p><p><strong>Key results: </strong>Phospholipid binding was found to be a more reliable predictor of the acute aquatic toxicity of UV filters compared to log <i>P</i>. The toxicity was primarily driven by lipophilicity and charge, with negatively charged compounds exhibiting lower toxicity.</p><p><strong>Conclusion: </strong>The study demonstrates that phospholipid binding is a better descriptor of UV filter toxicity than log <i>P</i>, providing a more accurate method for predicting the environmental risk of these compounds. This insight can guide the development of more environmentally friendly sunscreens by reducing the use of highly lipophilic and positively charged compounds, thus lowering their aquatic toxicity.</p>","PeriodicalId":7259,"journal":{"name":"ADMET and DMPK","volume":"12 5","pages":"781-796"},"PeriodicalIF":3.4000,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11542717/pdf/","citationCount":"0","resultStr":"{\"title\":\"Predicting the acute aquatic toxicity of organic UV filters used in cosmetic formulations.\",\"authors\":\"Chrysanthos Stergiopoulos, Fotios Tsopelas, Maria Ochsenkühn-Petropoulou, Klara Valko\",\"doi\":\"10.5599/admet.2364\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Background and purpose: </strong>Organic UV filters are commonly used in sunscreen and cosmetic formulations to protect against harmful UV radiation. However, concerns have emerged over their potential toxic effects on aquatic organisms. This study aims to investigate the acute aquatic toxicity of 13 organic UV filters and determine whether phospholipid binding, measured through biomimetic chromatographic methods, is a better predictor of toxicity than the traditionally used octanol-water partition coefficient (log <i>P</i>).</p><p><strong>Experimental approach: </strong>The chromatographic retention of the 13 UV filters was measured on an immobilized artificial membrane (IAM) stationary phase to assess phospholipid binding. These measurements were then applied to previously established predictive models, originally developed for pharmaceutical compounds, to estimate acute aquatic toxicity endpoints of 48-hour LC<sub>50</sub> for fish and the 48-hour EC<sub>50</sub> (immobilization) for Daphnia magna.</p><p><strong>Key results: </strong>Phospholipid binding was found to be a more reliable predictor of the acute aquatic toxicity of UV filters compared to log <i>P</i>. The toxicity was primarily driven by lipophilicity and charge, with negatively charged compounds exhibiting lower toxicity.</p><p><strong>Conclusion: </strong>The study demonstrates that phospholipid binding is a better descriptor of UV filter toxicity than log <i>P</i>, providing a more accurate method for predicting the environmental risk of these compounds. This insight can guide the development of more environmentally friendly sunscreens by reducing the use of highly lipophilic and positively charged compounds, thus lowering their aquatic toxicity.</p>\",\"PeriodicalId\":7259,\"journal\":{\"name\":\"ADMET and DMPK\",\"volume\":\"12 5\",\"pages\":\"781-796\"},\"PeriodicalIF\":3.4000,\"publicationDate\":\"2024-09-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11542717/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ADMET and DMPK\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5599/admet.2364\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/1/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MEDICINAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ADMET and DMPK","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.5599/admet.2364","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/1/1 0:00:00","PubModel":"eCollection","JCR":"Q2","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
引用次数: 0
摘要
背景和目的:有机紫外线过滤剂通常用于防晒霜和化妆品配方中,以抵御有害的紫外线辐射。然而,人们开始关注它们对水生生物的潜在毒性影响。本研究旨在调查 13 种有机紫外线过滤剂的急性水生毒性,并确定通过仿生色谱法测量的磷脂结合力是否比传统使用的辛醇-水分配系数(log P)更能预测毒性:实验方法:在固定化人工膜(IAM)固定相上测量 13 种紫外线过滤器的色谱保留度,以评估磷脂结合情况。实验方法:在固定化人工膜(IAM)固定相上测量 13 种紫外线过滤器的色谱保留度,以评估磷脂的结合情况。然后将这些测量结果应用于先前建立的预测模型(该模型最初是针对药物化合物开发的),以估算急性水生毒性终点:鱼类 48 小时半数致死浓度(LC50)和大型蚤 48 小时半数中等有效浓度(EC50)(固定化):主要结果:与对数 P 值相比,磷脂结合力是预测紫外线过滤剂急性水生毒性的更可靠指标:研究表明,磷脂结合比对数 P 更能描述紫外线滤光片的毒性,为预测这些化合物的环境风险提供了更准确的方法。这一观点可以指导开发更环保的防晒产品,减少使用高亲脂性和带正电荷的化合物,从而降低其水生毒性。
Predicting the acute aquatic toxicity of organic UV filters used in cosmetic formulations.
Background and purpose: Organic UV filters are commonly used in sunscreen and cosmetic formulations to protect against harmful UV radiation. However, concerns have emerged over their potential toxic effects on aquatic organisms. This study aims to investigate the acute aquatic toxicity of 13 organic UV filters and determine whether phospholipid binding, measured through biomimetic chromatographic methods, is a better predictor of toxicity than the traditionally used octanol-water partition coefficient (log P).
Experimental approach: The chromatographic retention of the 13 UV filters was measured on an immobilized artificial membrane (IAM) stationary phase to assess phospholipid binding. These measurements were then applied to previously established predictive models, originally developed for pharmaceutical compounds, to estimate acute aquatic toxicity endpoints of 48-hour LC50 for fish and the 48-hour EC50 (immobilization) for Daphnia magna.
Key results: Phospholipid binding was found to be a more reliable predictor of the acute aquatic toxicity of UV filters compared to log P. The toxicity was primarily driven by lipophilicity and charge, with negatively charged compounds exhibiting lower toxicity.
Conclusion: The study demonstrates that phospholipid binding is a better descriptor of UV filter toxicity than log P, providing a more accurate method for predicting the environmental risk of these compounds. This insight can guide the development of more environmentally friendly sunscreens by reducing the use of highly lipophilic and positively charged compounds, thus lowering their aquatic toxicity.
期刊介绍:
ADMET and DMPK is an open access journal devoted to the rapid dissemination of new and original scientific results in all areas of absorption, distribution, metabolism, excretion, toxicology and pharmacokinetics of drugs. ADMET and DMPK publishes the following types of contributions: - Original research papers - Feature articles - Review articles - Short communications and Notes - Letters to Editors - Book reviews The scope of the Journal involves, but is not limited to, the following areas: - physico-chemical properties of drugs and methods of their determination - drug permeabilities - drug absorption - drug-drug, drug-protein, drug-membrane and drug-DNA interactions - chemical stability and degradations of drugs - instrumental methods in ADMET - drug metablic processes - routes of administration and excretion of drug - pharmacokinetic/pharmacodynamic study - quantitative structure activity/property relationship - ADME/PK modelling - Toxicology screening - Transporter identification and study