酚类化合物对小白鼠脾脏细胞DNA毒性的构效相关研究  

Phenols-induced DNA toxicity study and quantitative structure-activity relationship with murine spleen cells

作　　者：赵丽[1] 王明仕[1] 刘征涛[2] 冯流[3] 孔志明[4] 

机构地区：[1]河南理工大学资源与环境工程学院,河南焦作454100 [2]中国环境科学研究院,北京100012 [3]北京化工大学化工学院,北京100029 [4]南京大学环境科学系,南京210093

出　　处：《安全与环境学报》2006年第5期27-30,共4页Journal of Safety and Environment

基　　金：国家重点基础研究规划项目(973)(2003CB415003)

摘　　要：应用彗星实验技术,测定了12种酚类化合物对小白鼠脾脏细胞DNA的损伤水平。应用Hansch法和量子化学MOPAC-PM3方法计算了12种酚类化合物的辛醇-水分配系数、分子折射率、分子最高占据轨道能和分子中最正原子电荷。运用SPSS统计软件进行回归分析,对小白鼠脾脏细胞DNA的损伤率进行了定量结构-活性相关研究(QSAR)。结果表明,酚类化合物的亲脂性参数和分子折射率能有效地表征它们所引起的DNA的损伤程度。由化合物的电性效应引起的细胞毒性可忽略。The paper is aimed at introducing the authors＇ evaluation of the DNA damage degrees of the 12 hydroxybenze compounds of 1 mg/L to the spleen cells of mice by using the so-called the comet assay technology. The comet assay, also known as the single cell gel electrophoresis or SCGE, has turned to be a promising tool for measuring the DNA damage degrees at the single cell level. In the paper, the tool was used to measure the DNA damage of spleen cells in mice, which were induced by 12 tested hydroxybenzene compounds of 1 mg/L. Hydroxybenzene compound is actually a kind of environmental endocrine disrupting chemicals, which are common contaminants and responsible for some tumors. Since the method of testing quantitative structure-activity relationships （QSARs） could be made invaluable as an initial screening tool for such chemicals with endocrine disruption activity prior to in vitro or in vivo assays, it can provide information on such reactive mechanisms as mutagenicity, carcinogenicity, developmental toxicity, eye and skin irritation, as well as skin sensitization. And, finally, this paper has highly selectively chosen as hydrophobic, steric and electronic chemical parameters the logarithm of octanol-water partition coefficient, calculated molecular refractivity, the energy of highest occupied molecular orbital, the most virtuous net atomic charges on hydrogen and carefully calculated the above said electronic chemical parameters by using PM3 contained in the semi-empirical molecular orbital package （MOPAC） and Hansch study method. With the computer software SPSS and regression analysis as a tool, we have analyzed the Quantitative Structure-Activity relationships （QSARs） between the logarithm of DNA Damage Score and the four parameters based on the experimental data. The results indicate that the DNA damage prove to be highly related to the partition coefficient and the calculated molecular refractivity though the electronic effect on the cell toxicity can be ignored.

关 键 词：环境毒理学 酚类化合物 DNA损伤 单细胞凝胶电泳(彗星实验) 定量结果-活性相关研究 

分 类 号：X503.22[环境科学与工程—环境工程]