The Asscessment Toxicity Of Chlorobenzene Compounds Using Qsar Combined With T.e.s.t Software

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.