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Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity
Shen, Longzhu Q.1; Nan, Ji2,3; Lu, Benzhuo2,3
2018-02-01
Source PublicationACS SUSTAINABLE CHEMISTRY & ENGINEERING
ISSN2168-0485
Volume6Issue:2Pages:2055-2061
AbstractAdverse 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.
KeywordDFT Cytotoxicity Membrane Finite element Poisson Boltzmann Geometry Sustainability
DOI10.1021/acssuschemeng.7b03493
Language英语
Funding ProjectNational Key Research and Development Program China[2016YFB0201304] ; China NSF[NSFC 21573274]
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Engineering
WOS SubjectChemistry, Multidisciplinary ; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY ; Engineering, Chemical
WOS IDWOS:000424728300058
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.amss.ac.cn/handle/2S8OKBNM/29687
Collection计算数学与科学工程计算研究所
Affiliation1.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
Recommended Citation
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.
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