Non-targeted screening and toxicity study of safety risk substances in facial skincare products: Molecular networking and computational toxicology strategy
Background: Risk substances in cosmetics have long been associated with adverse reactions. However, as risk substances become more concealed and diversified, conventional targeted analysis methods are no longer sufficient to meet regulatory requirements. Objective: To construct a rapid and effective...
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KeAi Communications Co., Ltd.
2024-12-01
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| Series: | Journal of Dermatologic Science and Cosmetic Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2950306X24000530 |
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| author | Dong Guo Yaxiong Liu Jingwen Liang Yayang Huang Yangjie Li Jihui Fang Sheng Yin |
| author_facet | Dong Guo Yaxiong Liu Jingwen Liang Yayang Huang Yangjie Li Jihui Fang Sheng Yin |
| author_sort | Dong Guo |
| collection | DOAJ |
| description | Background: Risk substances in cosmetics have long been associated with adverse reactions. However, as risk substances become more concealed and diversified, conventional targeted analysis methods are no longer sufficient to meet regulatory requirements. Objective: To construct a rapid and effective non-targeted screening method for the identification of risk substances, and to provide a high-throughput method for toxicity assessment. Methods: Molecular networking was utilized for the non-targeted screening of risk substances in facial skincare products, and the toxicity of these risk substances was evaluated through molecular docking and quantitative structure-activity relationship (QSAR) models. Results: Through molecular networking, we identified seven known prohibited ingredients, six of which were confirmed using standard substances. In addition, 17 potential risk substances were discovered within molecular clusters containing prohibited ingredients, including antibiotics, antihistamines, and phthalates, etc. Notably, chloramphenicol base and N-desmethyl chlorpheniramine exhibited stronger binding affinity to keratin 5/14 than chloramphenicol and chlorpheniramine through molecular docking, respectively. Additionally, toxicity prediction results indicated that the carcinogenicity of antibiotics presented gender differences in mice and rats, and two chlorpheniramine derivatives also showed carcinogenicity in mice. Moreover, of the 24 compounds, 11 showed skin sensitization, while 14 caused skin irritation. Furthermore, half of these compounds demonstrated potential developmental toxicity, and only 4-nitrobenzenethiol was found to be mutagenic. Conclusion: In this study, we developed a visualization strategy for non-targeted screening of risk substances and a high-throughput method for initial toxicity assessment of risk substances. |
| format | Article |
| id | doaj-art-9d473ca3885d43a987b43a3cd809cc68 |
| institution | Kabale University |
| issn | 2950-306X |
| language | English |
| publishDate | 2024-12-01 |
| publisher | KeAi Communications Co., Ltd. |
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| series | Journal of Dermatologic Science and Cosmetic Technology |
| spelling | doaj-art-9d473ca3885d43a987b43a3cd809cc682025-08-20T03:58:35ZengKeAi Communications Co., Ltd.Journal of Dermatologic Science and Cosmetic Technology2950-306X2024-12-011410005510.1016/j.jdsct.2024.100055Non-targeted screening and toxicity study of safety risk substances in facial skincare products: Molecular networking and computational toxicology strategyDong Guo0Yaxiong Liu1Jingwen Liang2Yayang Huang3Yangjie Li4Jihui Fang5Sheng Yin6School of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, China; NMPA Key Laboratory for Safety Risk Assessment of Cosmetics, Guangdong Institute for Drug Control, Guangzhou 510006, ChinaNMPA Key Laboratory for Safety Risk Assessment of Cosmetics, Guangdong Institute for Drug Control, Guangzhou 510006, ChinaNMPA Key Laboratory for Safety Risk Assessment of Cosmetics, Guangdong Institute for Drug Control, Guangzhou 510006, ChinaNMPA Key Laboratory for Safety Risk Assessment of Cosmetics, Guangdong Institute for Drug Control, Guangzhou 510006, ChinaNMPA Key Laboratory for Safety Risk Assessment of Cosmetics, Guangdong Institute for Drug Control, Guangzhou 510006, ChinaNMPA Key Laboratory for Safety Risk Assessment of Cosmetics, Guangdong Institute for Drug Control, Guangzhou 510006, ChinaSchool of Pharmaceutical Sciences, Sun Yat-sen University, Guangzhou 510006, China; Corresponding author.Background: Risk substances in cosmetics have long been associated with adverse reactions. However, as risk substances become more concealed and diversified, conventional targeted analysis methods are no longer sufficient to meet regulatory requirements. Objective: To construct a rapid and effective non-targeted screening method for the identification of risk substances, and to provide a high-throughput method for toxicity assessment. Methods: Molecular networking was utilized for the non-targeted screening of risk substances in facial skincare products, and the toxicity of these risk substances was evaluated through molecular docking and quantitative structure-activity relationship (QSAR) models. Results: Through molecular networking, we identified seven known prohibited ingredients, six of which were confirmed using standard substances. In addition, 17 potential risk substances were discovered within molecular clusters containing prohibited ingredients, including antibiotics, antihistamines, and phthalates, etc. Notably, chloramphenicol base and N-desmethyl chlorpheniramine exhibited stronger binding affinity to keratin 5/14 than chloramphenicol and chlorpheniramine through molecular docking, respectively. Additionally, toxicity prediction results indicated that the carcinogenicity of antibiotics presented gender differences in mice and rats, and two chlorpheniramine derivatives also showed carcinogenicity in mice. Moreover, of the 24 compounds, 11 showed skin sensitization, while 14 caused skin irritation. Furthermore, half of these compounds demonstrated potential developmental toxicity, and only 4-nitrobenzenethiol was found to be mutagenic. Conclusion: In this study, we developed a visualization strategy for non-targeted screening of risk substances and a high-throughput method for initial toxicity assessment of risk substances.http://www.sciencedirect.com/science/article/pii/S2950306X24000530Risk substancesNon-targeted screeningMolecular networking technologyComputational toxicology |
| spellingShingle | Dong Guo Yaxiong Liu Jingwen Liang Yayang Huang Yangjie Li Jihui Fang Sheng Yin Non-targeted screening and toxicity study of safety risk substances in facial skincare products: Molecular networking and computational toxicology strategy Journal of Dermatologic Science and Cosmetic Technology Risk substances Non-targeted screening Molecular networking technology Computational toxicology |
| title | Non-targeted screening and toxicity study of safety risk substances in facial skincare products: Molecular networking and computational toxicology strategy |
| title_full | Non-targeted screening and toxicity study of safety risk substances in facial skincare products: Molecular networking and computational toxicology strategy |
| title_fullStr | Non-targeted screening and toxicity study of safety risk substances in facial skincare products: Molecular networking and computational toxicology strategy |
| title_full_unstemmed | Non-targeted screening and toxicity study of safety risk substances in facial skincare products: Molecular networking and computational toxicology strategy |
| title_short | Non-targeted screening and toxicity study of safety risk substances in facial skincare products: Molecular networking and computational toxicology strategy |
| title_sort | non targeted screening and toxicity study of safety risk substances in facial skincare products molecular networking and computational toxicology strategy |
| topic | Risk substances Non-targeted screening Molecular networking technology Computational toxicology |
| url | http://www.sciencedirect.com/science/article/pii/S2950306X24000530 |
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