用QSAR模型预测苯酚类化合物对发光菌的联合毒性  

Use of QSAR model to predict the joint toxicity of phenols to photobacterium phosphoreum

作　　者：苏丽敏[1] 袁星[1] 丁蕴铮[1] 

机构地区：[1]东北师范大学环境科学系

出　　处：《中国环境科学》2003年第2期148-151,共4页China Environmental Science

基　　金：教育部科学技术研究重点项目(01063); ;中国科学院沈阳应用生态研究所陆地生态过程开放实验室基金资助项目

摘　　要：测定了苯酚与11种取代苯酚对发光菌的单一毒性和毒性单位比为1:4,1:1,4:1二元混合物的联合毒性.采用相加指数法对联合毒性进行了评价,结果表明,苯酚和取代苯酚的二元混合物对发光菌的联合作用以相加作用为主.在此基础上,根据12种苯酚类化合物的单一毒性建立了QSAR方程: -lgEC50=6.158-0.279pKa,对混合物中取代苯酚的毒性进行了预测,预测值与实测值吻合较好.The single toxicity of phenol and 11 substitutional phenols and joint toxicity of binary mixtures in the toxic unit ratios of 1:1,1:4,4:1 to photobacterium phosphoreum were determined. Additive index method was adopted to evaluate the joint toxicity. The result showed that the joint actions of the binary mixtures of phenol and substitutional phenols were mainly additivity. On this basis, the QSAR equation (-lgEC50 = 6.158-0.279pKa) built from the single toxicity of 12 phenols was used to predict the toxicity of substitutional phenols in the mixtures. The predictive and measured values coincided rather well.

关 键 词：定量结构-活性相关 发光菌 联合毒性 相加作用 

分 类 号：X171.5[环境科学与工程—环境科学]