有机物定量结构-性质/活性关系（QSAR）结合T.E.S.T软件评估氯代苯类化合物毒性初步研究
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摘要
近年来,环境中有机污染物的结构与其毒性的定量构效关系研究(QSAR)已经越来越引起人们的重视。利用QSAR方法进行各种毒物的结构-生物毒性之间的定量构效关系的研究,建立具有毒性预测能力的数学模型,对已经进入人类生活的生物毒性以及尚未投放新的化合物的毒性进行的预测和评估,因而QSAR研究在环境毒理学领域已经显示出极其广泛的应用前景。
本论文以常见有机污染物了氯代苯为研究重点,通过定量结构-性质/活性相关方法提取了氯苯类化合物的分子结构参数,并通过QSAR方程进行了分子结构参数与生物毒性的相关性分析。之后就United States Environmental Protection Agency(EPA美国环境保护署)开发的T.E.S.T软件做了初步的研究,运用此软件进行了氯代苯化合物毒性相关分析,取得的较好的效果。全文包括四个部分,第一部分:绪论,第二部分:环境毒理学中的QSAR研究,第三部分:氯代苯类化合物毒性的QSAR研究,第四部分:从分子结构评价氯代苯类化合物的毒性,第五部分:毒性评估软件工具(T.E.S.T)初步研究,第六部分:结论。
主要内容概括如下:
1.有机污染物环境毒理学的QSAR研究,重点介绍了有机农药、多环芳烃、多氯联苯和苯取代物的QSAR研究进展。
2.根据9个氯代苯化合物分子结构特征,利用线性回归技术建立分子结构参数:辛醇-水分配系数、摩尔体积、分子表面积和分子体积与氯代苯化合物对鲤鱼、带鲦鱼、发光菌、斑马鱼和金鱼5种水生物急性毒性的相关QSAR模型,结果表明所建模型均有较好的稳定性和较强的外部预测能力。
3.从分子结构评价氯代苯类化合物的毒性,从取代基的数目,位置说明了氯代苯的毒性大小规律,并简单的分析了氯代苯的生物致毒机理,筛选、确定需要优先控制或者进一步实验研究的氯代苯类化合物,并获取了指导实验研究的有价值的信息。
4.T.E.S.T软件的运行主要运用的是QSAR方法,数据来源广泛清晰,能比较迅速的、有效的计算出用户所需要的结果。本文以氯代苯为例,使用T.E.S.T软件对氯代苯做毒性分析,采用层次(分析)法对带鲦鱼的毒性进行分析,建立了预测氯代苯化合物对带鲦鱼毒性的QSAR方程。运行结果与第三章分析结果一致。
In recent years, the quantitative structure-activity relationship (QSAR) of the structure and toxicity of the environmental organic pollutants has drawn increasing attention.Using the structure of various toxic-toxicity QSAR method to establish toxicity prediction mathematical models, which predict and assess the organism toxicity entered the human and the new compounds is not yet running the toxicity, and thus the QSAR study has shown a very wide range of application in the field of environmental toxicology.
In this thesis, it focuses common organic pollutants of chlorobenzene, extracts the molecular structure of chlorobenzenes parameters through quantitative structure - property/activity relationship method and does the relevance analysis of the molecular structure parameters and organism toxicity by QSAR equation,and then makes preliminary studies to the the T.E.S.T software developed by the United States Environmental Protection Agency (EPA U.S. Environmental Protection Agency), chlorobenzene toxicity correlation by the use of this software has achieved good results.
The paper consists of four parts, Part I: Introduction, Part II: QSAR studies in environmental toxicology, Part III: QSAR studies of Toxicity of chlorobenzene compounds, Part IV: Evaluation of chlorobenzene compounds toxicity from molecular structure, Part V: The preliminary Study of Toxicity assessment of software tools (T.E.S.T), Part VI: Conclusion. The main points is summarized as follows:
1.The QSAR research of organic pollutants in environmental toxicology,it focuses on organic pesticides, PAHs, PCBs and substituted benzenes in QSAR research.
2.According to structural characteristics of 9 chlorobenzene compounds, using linear regression techniques establish QSAR models which the molecular structure parameters:octanol-water partition coefficient, molar volume, molecular surface area and molecular volume are associate with acute toxicity of chlorinated benzene compounds driect on five kinds of aquatic organisms:carp,minnow,luminous bacteria, zebrafish, and goldfish,the results show that the models have good stability and strong predictive power.
3.Evaluating toxicity of chlorinated benzene compounds from the molecular structure,explaining the toxicity of chlorobenzene rule from the number and the location of substituents, and simply analyzing biological toxicity mechanism of the chlorobenzene, screening, identifying priority control,or for further experimental study of chlorobenzene compounds, then pointing out the possible mechanism of toxicity,target location,valuable information of guidance for the experimental study.
4.Running T.E.S.T software adopts the QSAR methodology,data sources are clear widely, can calculate the results users need more rapidly and effectively.In this paper,taking chlorobenzene for example, analyze toxicity of chlorobenzene using the T.E.S.T software,with levels (analysis) to analyze chlorobenzene toxicity to minnow,establish QSAR predicted equation of chlorobenzene compounds toxicity to minnow.Analysis of operating results are consistent with Chapter III.
本论文以常见有机污染物了氯代苯为研究重点,通过定量结构-性质/活性相关方法提取了氯苯类化合物的分子结构参数,并通过QSAR方程进行了分子结构参数与生物毒性的相关性分析。之后就United States Environmental Protection Agency(EPA美国环境保护署)开发的T.E.S.T软件做了初步的研究,运用此软件进行了氯代苯化合物毒性相关分析,取得的较好的效果。全文包括四个部分,第一部分:绪论,第二部分:环境毒理学中的QSAR研究,第三部分:氯代苯类化合物毒性的QSAR研究,第四部分:从分子结构评价氯代苯类化合物的毒性,第五部分:毒性评估软件工具(T.E.S.T)初步研究,第六部分:结论。
主要内容概括如下:
1.有机污染物环境毒理学的QSAR研究,重点介绍了有机农药、多环芳烃、多氯联苯和苯取代物的QSAR研究进展。
2.根据9个氯代苯化合物分子结构特征,利用线性回归技术建立分子结构参数:辛醇-水分配系数、摩尔体积、分子表面积和分子体积与氯代苯化合物对鲤鱼、带鲦鱼、发光菌、斑马鱼和金鱼5种水生物急性毒性的相关QSAR模型,结果表明所建模型均有较好的稳定性和较强的外部预测能力。
3.从分子结构评价氯代苯类化合物的毒性,从取代基的数目,位置说明了氯代苯的毒性大小规律,并简单的分析了氯代苯的生物致毒机理,筛选、确定需要优先控制或者进一步实验研究的氯代苯类化合物,并获取了指导实验研究的有价值的信息。
4.T.E.S.T软件的运行主要运用的是QSAR方法,数据来源广泛清晰,能比较迅速的、有效的计算出用户所需要的结果。本文以氯代苯为例,使用T.E.S.T软件对氯代苯做毒性分析,采用层次(分析)法对带鲦鱼的毒性进行分析,建立了预测氯代苯化合物对带鲦鱼毒性的QSAR方程。运行结果与第三章分析结果一致。
In recent years, the quantitative structure-activity relationship (QSAR) of the structure and toxicity of the environmental organic pollutants has drawn increasing attention.Using the structure of various toxic-toxicity QSAR method to establish toxicity prediction mathematical models, which predict and assess the organism toxicity entered the human and the new compounds is not yet running the toxicity, and thus the QSAR study has shown a very wide range of application in the field of environmental toxicology.
In this thesis, it focuses common organic pollutants of chlorobenzene, extracts the molecular structure of chlorobenzenes parameters through quantitative structure - property/activity relationship method and does the relevance analysis of the molecular structure parameters and organism toxicity by QSAR equation,and then makes preliminary studies to the the T.E.S.T software developed by the United States Environmental Protection Agency (EPA U.S. Environmental Protection Agency), chlorobenzene toxicity correlation by the use of this software has achieved good results.
The paper consists of four parts, Part I: Introduction, Part II: QSAR studies in environmental toxicology, Part III: QSAR studies of Toxicity of chlorobenzene compounds, Part IV: Evaluation of chlorobenzene compounds toxicity from molecular structure, Part V: The preliminary Study of Toxicity assessment of software tools (T.E.S.T), Part VI: Conclusion. The main points is summarized as follows:
1.The QSAR research of organic pollutants in environmental toxicology,it focuses on organic pesticides, PAHs, PCBs and substituted benzenes in QSAR research.
2.According to structural characteristics of 9 chlorobenzene compounds, using linear regression techniques establish QSAR models which the molecular structure parameters:octanol-water partition coefficient, molar volume, molecular surface area and molecular volume are associate with acute toxicity of chlorinated benzene compounds driect on five kinds of aquatic organisms:carp,minnow,luminous bacteria, zebrafish, and goldfish,the results show that the models have good stability and strong predictive power.
3.Evaluating toxicity of chlorinated benzene compounds from the molecular structure,explaining the toxicity of chlorobenzene rule from the number and the location of substituents, and simply analyzing biological toxicity mechanism of the chlorobenzene, screening, identifying priority control,or for further experimental study of chlorobenzene compounds, then pointing out the possible mechanism of toxicity,target location,valuable information of guidance for the experimental study.
4.Running T.E.S.T software adopts the QSAR methodology,data sources are clear widely, can calculate the results users need more rapidly and effectively.In this paper,taking chlorobenzene for example, analyze toxicity of chlorobenzene using the T.E.S.T software,with levels (analysis) to analyze chlorobenzene toxicity to minnow,establish QSAR predicted equation of chlorobenzene compounds toxicity to minnow.Analysis of operating results are consistent with Chapter III.
引文
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