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陈锐烽,冯晶晶,莫凌,蒋倩文,黄亮亮,廖建雄.基于定量构效关系模型的有机发光材料接触和吸入危害性评估[J].广西科学,2024,31(4):657-664. [点击复制]
- CHEN Ruifeng,FENG Jingjing,MO Ling,JIANG Qianwen,HUANG Liangliang,LIAO Jianxiong.Assessment of Exposure and Inhalation Hazards of Organic Light-Emitting Materials Based on a Quantitative Structure-Property Relationship Model[J].Guangxi Sciences,2024,31(4):657-664. [点击复制]
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| 基于定量构效关系模型的有机发光材料接触和吸入危害性评估 |
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陈锐烽1,2, 冯晶晶2, 莫凌2, 蒋倩文2, 黄亮亮1, 廖建雄1,2
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| (1.桂林理工大学, 广西环境污染控制理论与技术重点实验室, 广西桂林 541006;2.广西壮族自治区中国科学院广西植物研究所, 广西喀斯特植物保育与恢复生态学重点实验室, 广西桂林 541006) |
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| 摘要: |
| 近期研究表明，部分有机发光材料(Organic Light-Emitting Materials,OLEMs)具有环境持久性和生物富集性。为明确OLEMs对人体健康的潜在危害，本研究通过专利检索，建立了1 988种OLEMs的化学品清单，并基于化学品分类和标签数据库(Classification and Labelling Inventory,C&L清单)收录的94种OLEMs的人体健康危害分类与标签信息，构建定量构效关系(Quantitative Structure-Property Relationship，QSPR)模型，应用欧氏距离、分子描述符标准化和核密度估计的方法定义模型应用域，对C&L清单未收录的1 894种OLEMs的接触和吸入危害性进行预测。结果表明，1 652种OLEMs可能通过接触对人体健康造成危害，1 612种OLEMs可能通过吸入对人体健康造成危害。本研究为优先控制化学品识别和新化学物质环境管理提供了理论依据。 |
| 关键词: 有机发光材料(OLEMs) 定量构效关系 健康危害 核密度估计 |
| DOI：10.13656/j.cnki.gxkx.20241206.005 |
| 投稿时间：2024-06-29修订日期：2024-08-16 |
| 基金项目:广西自然科学基金项目(2023GXNSFBA026332),广西重点研发计划项目(桂科AB22035038)和广西植物研究所学科发展基金项目(桂植发001)资助。 |
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| Assessment of Exposure and Inhalation Hazards of Organic Light-Emitting Materials Based on a Quantitative Structure-Property Relationship Model |
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CHEN Ruifeng1,2, FENG Jingjing2, MO Ling2, JIANG Qianwen2, HUANG Liangliang1, LIAO Jianxiong1,2
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| (1.Guangxi Key Laboratory of Theory and Technology for Environmental Pollution Control, Guilin University of Technology, Guilin, Guangxi, 541006, China;2.Guangxi Key Laboratory of Plant Conservation and Restoration Ecology in Karst Terrain, Guangxi Institute of Botany, Guangxi Zhuang Autonomous Region and Chinese Academy of Sciences, Guilin, Guangxi, 541006, China) |
| Abstract: |
| Recent studies have shown that some Organic Light Emitting Materials (OLEMs) are persistent and bioaccumulative.With the aim of identifying the potential hazards of OLEMs to human health,patent retrieval was carried out to establish a list of 1 988 OLEMs.A Quantitative Structure-Property Relationship (QSPR) model was developed based on the information of 94 OLEMs included in the Classification and Labeling Inventory (C&L Inventory).Euclidean distance,molecular descriptor standardization and kernel density estimation were employed to define the applicability domain of the model,and the potential exposure and inhalation hazards of 1 894 OLEMs that were not included in the C&L Inventory were predicted.The results indicated that 1 652 OLEMs might pose hazards to human health through exposure,while 1 612 OLEMs could potentially compromise human health via respiratory intake.The findings provide a theoretical basis for the identification of chemicals in prioritized control and the environmental management of emerging chemical substances. |
| Key words: Organic Light-Emitting Materials(OLEMs) quantitative structure-property relationship health hazard kernel density estimation |
