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有机芳烃类化合物中有许多为有毒化学品。本研究将分子轨道能和分子连接性指数等化合物表征参数,联合引入分子定量结构与活性相关(QSAR)的研究方法中,从分子结构与能量两种属性的角度,探索芳烃类化合物对水生生物和陆生哺乳动物的毒性作用,及其分子定量构效关系,进一步寻求毒理学中的生物替代性规律,为利用QSAR法研究生物替代毒性提供依据。
Many of the aromatic compounds are toxic chemicals. In this study, molecular orbital energies and molecular connectivity indices and other compound characterization parameters were introduced into the research methods of molecular structure-activity-related (QSAR). From the perspective of molecular structure and energy properties, this study explored the effects of aromatic hydrocarbons on aquatic organisms And terrestrial mammals toxicity, and its molecular structure-activity relationship, to further seek biological alternatives in toxicology, provide a basis for the use of QSAR method to study the biological substitution toxicity.