Application Of QSAR Methods In The Toxicity Assessment Of Organic Compounds

This paper studies the application of QSAR method on the toxicity assessment of organiccompounds by analyzing the quantitative structure-activity relationship between the structureand toxicological properties of organic molecules,and elaborates the main principles andmethods of QSAR, and use QSAR methods to estimate, verify and analyz the toxicity ofsevera lkinds of common organic compounds.The writer takes the halogenated benzene substances as an object of study,and analyzsthe experimental toxic data of various substances of halogenated benzenes, and summarizesthe relationship between the toxicity of halogenated benzene substance and its molecularstructure, and uses of five different calculation algorithm of QSAR to calculate the toxicityof halogenated benzenes,and carries out the error analysis between the calculation results andthe experimental results,and discusses the advantages and disadvantages of the various QSARalgorithm,and sums up the most effective QSAR algorithm,and uses that algorithm to calculatethe toxicity of halogenated benzenes that haven’t been tested before,and makes some anddiscussion on the calculation results.In addition, the author also discusses the toxicity ofplasticizers which is the most focus issue in society now, and uses QSAR methods to assessthe toxicity of9kinds of common plasticizers on the market,and compares the toxicity of eachkind of common plasticizers with each other,and gives some recommendations on the safe useof plasticizers for reference. In the end, the author gives some vision and recommendations tothe QSAR studies in future according to his experience.