Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity

doi:10.1021/acssuschemeng.7b03493

	Introducing Membrane Transport Energy into the Design of Sustainable Chemicals against Cytotoxicity
	Shen, Longzhu Q.1; Nan, Ji 2,3; Lu, Benzhuo2,3
	2018-02-01
发表期刊	ACS SUSTAINABLE CHEMISTRY & ENGINEERING
ISSN	2168-0485
卷号	6 期号:2 页码:2055-2061
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.
关键词	DFT Cytotoxicity Membrane Finite element Poisson Boltzmann Geometry Sustainability
DOI	10.1021/acssuschemeng.7b03493
语种	英语
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
WOS类目	Chemistry, Multidisciplinary ; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY ; Engineering, Chemical
WOS记录号	WOS:000424728300058
出版者	AMER CHEMICAL SOC
引用统计
文献类型	期刊论文
条目标识符	http://ir.amss.ac.cn/handle/2S8OKBNM/29687
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.