Polarizability and aromaticity index govern AhR-mediated potencies of PAHs: A QSAR with consideration of freely dissolved concentrations
文献类型：期刊论文
| 作者 | Wang, Ying; Yang, Xianhai; Zhang, Songyan; Guo, Tai L.; Zhao, Bin; Du, Qiong; Chen, Jingwen |
| 刊名 | CHEMOSPHERE
 |
| 出版日期 | 2021-04 |
| 卷号 | 268页码:- |
| 关键词 | PAHs Freely dissolved concentration Aryl hydrocarbon receptor QSAR Polarizability HOMA |
| ISSN号 | 0045-6535 |
| 英文摘要 | Polycyclic aromatic hydrocarbons (PAHs) are ubiquitous environmental pollutants associated with adverse human effects including cancer, and the aryl hydrocarbon receptor (AhR) is a key ligand-activated transcription factor mediating their toxicity. However, there is presently a lack of data on AhR potencies of PAHs. Simple, transparent, interpretable and predictive quantitative structure-activity relationship (QSAR) models are helpful, especially with the consideration of freely dissolved concentrations linked to bioavailability. Here, QSAR models on AhR-mediated luciferase activity of PAHs were developed with nominal median effect concentrations (EC50, nom) and freely dissolved concentration (EC50, free) as endpoints, and quantum chemical and Dragon descriptors as predictor variables. Results indicated that only the EC50, free model met the acceptable criteria of QSAR model (determination coefficient (R-2) > 0.600, leave-one-out cross validation (Q(L)(00)(2)) > 0.500, and external validation coefficient (Q(EXT)(2)) > 0.500), implying that it has good goodness-of-fit, robustness and external predictive power. Molecular polarizability and aromaticity index reflecting the partition behavior and intermolecular interactions can effectively predict AhR-mediated potencies of PAHs. The results highlight the necessity of adoption of the freely dissolved concentration in the QSAR modeling and more in silico models need to be further developed for different animal models (in vivo or in vitro). (C) 2020 Elsevier Ltd. All rights reserved. |
| WOS研究方向 | Environmental Sciences |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/45813]  |
| 专题 | 生态环境研究中心_环境化学与生态毒理学国家重点实验室 |
| 作者单位 | 1.Minist Ecol & Environm, Appraisal Ctr Environm & Engn, 8 Dayangfang, Beijing 100012, Peo 2.Natl Marine Environm Monitoring Ctr, Minist Ecol & Environm, Key Lab Ecol Environm Coastal Areas, 42 Linghe St, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Res Ctr Ecoenvironm Sci, State Key Lab Environm Chem & Ecotoxicol, 18 Shuangqing Rd, Beijing 100085, Peoples R China 4.Nanjing Univ Sci & Technol, Sch Environm & Biol Engn, Jiangsu Key Lab Chem Pollut Control & Resources R, 200 Xiaolingwei St, Nanjing 5.Shenzhen Univ, Hlth Sci Ctr, Engn Lab Shenzhen Nat Small Mol Innovat Drugs, 3688 Nanhai Ave, Shenzhen 518060, Peoples 6.Univ Georgia, Coll Vet Med, Dept Vet Biosci & Diagnost Imaging, 501 DW Brooks Dr, Athens, GA 30602 USA |
| 推荐引用方式 GB/T 7714 | Wang, Ying,Yang, Xianhai,Zhang, Songyan,et al. Polarizability and aromaticity index govern AhR-mediated potencies of PAHs: A QSAR with consideration of freely dissolved concentrations[J]. CHEMOSPHERE,2021,268:-. |
| APA | Wang, Ying.,Yang, Xianhai.,Zhang, Songyan.,Guo, Tai L..,Zhao, Bin.,...&Chen, Jingwen.(2021).Polarizability and aromaticity index govern AhR-mediated potencies of PAHs: A QSAR with consideration of freely dissolved concentrations.CHEMOSPHERE,268,-. |
| MLA | Wang, Ying,et al."Polarizability and aromaticity index govern AhR-mediated potencies of PAHs: A QSAR with consideration of freely dissolved concentrations".CHEMOSPHERE 268(2021):-. |
入库方式： OAI收割
来源：生态环境研究中心
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