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以麻醉性化合物烷基醇为研究对象,测定了疏水性跨度很大的15种烷基醇对发光菌(photobacteriumphosphoreum)15min的急性毒性,应用辛醇-水分配系数进行定量结构活性相关(QSAR)分析,运用多次方程代替传统的线性方程对单一化合物毒性进行拟合,得到了预测性很好的QSAR模型.并且对烷基醇混合物的联合毒性进行了研究,为了预测含强疏水性有机物的混合物的联合毒性,对辛醇-水分配系数进行体积校正,提出了等效辛醇-水分配系数,建立了混合物联合毒性与等效混合辛醇-水分配系数的QSAR模型.引入等效混合辛醇-水分配系数后,使用线性模型就能成功地预测混合物的联合毒性.
Acute toxicity of 15 alkyl alcohols with long hydrophobic spheres to photobacteriumphosphoreum for 15 min was determined using alkyl alcohol as anesthetic compound. Quantitative structure-activity correlation (QSAR) Analysis and the use of multiple equations instead of the traditional linear equation to fit the toxicity of a single compound to obtain a good predictive QSAR model.And the combined toxicity of alkyl alcohol mixtures were studied in order to predict the strong hydrophobic organic compounds Mixture of the toxicity of octanol - water partition coefficients for volume correction, the equivalent octanol - water partition coefficient was proposed to establish a mixture of toxicity and equivalent octanol - water partition coefficients QSAR model. Equivalent mixture After the octanol-water partition coefficient, the linearity of the mixture can be used to predict the combined toxicity of the mixture.