Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity
文献类型：期刊论文
| 作者 | Shen, Longzhu Q.1; Nan, Ji2,3; Lu, Benzhuo2,3
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| 刊名 | ACS SUSTAINABLE CHEMISTRY & ENGINEERING
 |
| 出版日期 | 2018-02-01 |
| 卷号 | 6期号:2页码:2055-2061 |
| 关键词 | DFT Cytotoxicity Membrane Finite element Poisson Boltzmann Geometry Sustainability |
| ISSN号 | 2168-0485 |
| DOI | 10.1021/acssuschemeng.7b03493 |
| 英文摘要 | Adverse outcomes associated with chemical use and spill have raised concerns over its sustainability. The traditional toxicity testing, using laboratory animals as the downstream safety check, is becoming less viable due to the economical and ethical liabilities. Green chemistry proposed an alternative strategy to attain chemical sustainability: designing chemicals to maximize their intrinsic sustainability and thus minimize their hazardous risk. Following decades of progress, there is still a need to develop new metrics to quantify the level of chemical sustainability. In this report, we developed a new double functional tool capable of estimating the sustainability probability of a chemical and designing new chemicals to meet a desired sustainability probability. This tool was built upon the Naive Bayesian algorithm with the design variables stemming from three sources. Molecular softness and polarizability were derived from density functional theory (DFT), and membrane transport free energy was computed using our in-house developed finite element algorithm. Model validation against the cytotoxicity measured in the U.S. EPA Toxicity ForeCaster (ToxCast) database (tested up to 100 mu M) yielded a score of 0.82 for the area under the curve (AUC) of the receiver operating characteristic (ROC). On the basis of this model, we constructed the assessment tool with the dual capabilities of prediction and design. |
| 资助项目 | National Key Research and Development Program China[2016YFB0201304] ; China NSF[NSFC 21573274] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000424728300058 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/29686]  |
| 专题 | 计算数学与科学工程计算研究所 |
| 通讯作者 | Lu, Benzhuo |
| 作者单位 | 1.Univ Cambridge, Dept Zool, Cambridge CB2 3EJ, England 2.Chinese Acad Sci, Acad Math & Syst Sci, Natl Ctr Math & Interdisciplinary Sci, LSEC, Beijing 100190, Peoples R China 3.Univ Chinese Acad Sci, 19 Yuquan Rd, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shen, Longzhu Q.,Nan, Ji,Lu, Benzhuo. Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity[J]. ACS SUSTAINABLE CHEMISTRY & ENGINEERING,2018,6(2):2055-2061. |
| APA | Shen, Longzhu Q.,Nan, Ji,&Lu, Benzhuo.(2018).Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity.ACS SUSTAINABLE CHEMISTRY & ENGINEERING,6(2),2055-2061. |
| MLA | Shen, Longzhu Q.,et al."Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity".ACS SUSTAINABLE CHEMISTRY & ENGINEERING 6.2(2018):2055-2061. |
入库方式： OAI收割
来源：数学与系统科学研究院
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