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DOI10.1002/jat.2940
Using quantitative structure-activity relationship modeling to quantitatively predict the developmental toxicity of halogenated azole compounds
Craig, Evisabel A.1,2; Wang, Nina Ching2; Zhao, Q. Jay2
发表日期2014-07-01
ISSN0260-437X
卷号34期号:7页码:787-794
英文摘要

Developmental toxicity is a relevant endpoint for the comprehensive assessment of human health risk from chemical exposure. However, animal developmental toxicity data remain unavailable for many environmental contaminants due to the complexity and cost of these types of analyses. Here we describe an approach that uses quantitative structure-activity relationship modeling as an alternative methodology to fill data gaps in the developmental toxicity profile of certain halogenated compounds. Chemical information was obtained and curated using the OECD Quantitative Structure-Activity Relationship Toolbox, version 3.0. Data from 35 curated compounds were analyzed via linear regression to build the predictive model, which has an R2 of 0.79 and a Q2 of 0.77. The applicability domain (AD) was defined by chemical category and structural similarity. Seven halogenated chemicals that fit the AD but are not part of the training set were employed for external validation purposes. Our model predicted lowest observed adverse effect level values with a maximal threefold deviation from the observed experimental values for all chemicals that fit the AD. The good predictability of our model suggests that this method may be applicable to the analysis of qualifying compounds whenever developmental toxicity information is lacking or incomplete for risk assessment considerations. Copyright (c) 2013 John Wiley & Sons, Ltd.


英文关键词QSAR;developmental toxicity;halogenated compounds;azoles
语种英语
WOS记录号WOS:000337578900006
来源期刊JOURNAL OF APPLIED TOXICOLOGY
来源机构美国环保署
文献类型期刊论文
条目标识符http://gcip.llas.ac.cn/handle/2XKMVOVA/58690
作者单位1.Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA;
2.US EPA, Natl Ctr Environm Assessment, Off Res Dev, Cincinnati, OH 45268 USA
推荐引用方式
GB/T 7714
Craig, Evisabel A.,Wang, Nina Ching,Zhao, Q. Jay. Using quantitative structure-activity relationship modeling to quantitatively predict the developmental toxicity of halogenated azole compounds[J]. 美国环保署,2014,34(7):787-794.
APA Craig, Evisabel A.,Wang, Nina Ching,&Zhao, Q. Jay.(2014).Using quantitative structure-activity relationship modeling to quantitatively predict the developmental toxicity of halogenated azole compounds.JOURNAL OF APPLIED TOXICOLOGY,34(7),787-794.
MLA Craig, Evisabel A.,et al."Using quantitative structure-activity relationship modeling to quantitatively predict the developmental toxicity of halogenated azole compounds".JOURNAL OF APPLIED TOXICOLOGY 34.7(2014):787-794.
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