【摘要】 收集整理了取代苯类化合物与斑马鱼的48 h和96 h急性毒性(LC50)的定量关系数据,依据定量结构-活性关系原理,利用AM1法计算分子描述符表征化合物后,以多元线性回归法进行建模,并对建好的QSAR模型进行评价与检验。为进一步验证所建模型的预测能力,选择建模过程中所用化合物以外的3种氯代酚:对氯酚、2,4-二氯酚、2,4,6-三氯酚对斑马鱼做48 h和96 h的急性毒性验证试验,其48 h-LC50分别为8.171、6.146、1.385 mg/L;96 h-LC50分别为6.475、4.327、1.132 mg/L。验证试验结果与已构建QSAR模型预测值进行对比和评价,经过残差分析,得出试验值与模型预测值残差均满足δ<1,从而进一步验证所构建的该苯系化合物的急性毒性QSAR模型有良好的预测能力。更多还原

【Abstract】 This paper describes the building of a model by multiple linear regression method,which is based on the quantitative structure-activity relationship,involving the data collected that are related to the quantitative relationship between substituted benzenes and 48 h-LC50 and 96 h-LC50 of zebra fish(Brachydanio rerio),and the characterization of compounds by calculating molecular descriptors with AM1 method. According to the principle of QSAR,evaluation and validation of the model are carried out,and to further verify the model’s predictive ability the acute toxicities of 4-Chlorophenol,2,4-dichlorophenol and 2,4,6-trichlorphenol are studied using zebra fish in terms of 48 h-LC50 as well as 96 h-LC50,respectively. By comparing the experimental values of the acute toxicity tests with the predicted values of QSAR model,the residuals all meeting δ<1,it is then concluded that the QSAR model has a good predictive ability.更多还原