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摘 要：有机氟化合物在给人类社会创造巨大贡献的同时，也为人类健康和生态环境带来了负面影响。许多有机氟化合物对人体健康极为有害，对生态环境的影响也不容忽视。其对于全球环境影响的广度和深度以及对于生物圈影响的很多不确定性，引起了各国科学工作者的广泛关注，使得其成为环境学研究的热点。本文运用分子全息定量构效关系（HQSAR）方法研究多氟化合物对大鼠和小鼠的急性毒性。在HQSAR模型中，通过研究不同碎片区分参数以及碎片大小对模型质量的影响，寻找最优模型，并对其预测能力进行评估。结果显示：在选择对小鼠的毒性作为研究对象时，选取碎片区分参数为原子类型（A）、化学键类型（B）、氢原子（HA）、氢键给体和受体(DA)，碎片大小为4-7时建模，得到的模型最好。模型的r2为0.801，q2为0.545。在选择对大鼠的毒性作为研究对象时，选取碎片区分参数为原子类型（A）、连接性（C）、氢原子（HA）和手性(Ch)，碎片大小为4-7时建模，所得模型最优。其r2为0.908，q2为0.605。通过测试集显示所建模型均具有较好的预测能力。本论文的研究结果可为有机氟化合物毒性预测和设计低毒含氟有机化合物提供理论伦指导。23969
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毕业论文关键词：有机氟化合物，毒性，全息定量构效关系
QSAR studies on the toxicity of organic fluorine contamination
Abstract：Organic fluorine compounds to create a great contribution to human society, but also had a negative impact on human health and the environment. Many organic fluoride is extremely harmful to human health, its impact on the environment can not be ignored. For the breadth and depth of its impact on the global environment and the many uncertainties affecting the biosphere, causing widespread concern in the national scientific workers, making it a hot environment studies. In this paper, the use of molecular hologram QSAR (HQSAR) studied fluoride compounds on acute toxicity in rats and mice. In HQSAR model, by studying the effects of different parameters and fragment size debris distinguish the quality of the model, to find the optimal model, and to assess its ability to predict. The results showed that: in the choice of toxicity in mice as a research object, select the fragment distinction parameters for the atom types (A), bond type (B), hydrogen bond donor (HA) and acceptor (DA), fragment size is 4 -7 modeling, the model was the best. Its r2 model is 0.908, q2 is 0.605. When selecting toxicity in rats as a research object, select the fragment distinction parameters for the atom types (A), connectivity (C), hydrogen bond donor (HA) and chiral (Ch), fragment size 4-7 modeling, the resulting model is the best. Its r2 is 0.801, q2 is 0.545. Through the test set shows that the model have better predictive ability. The results of this paper can provide theoretical guidance for organic fluorine compounds Fallon toxicity prediction and design of low toxicity fluorinated organic compounds.
Keywords：Organic fluorine compounds, toxicity, HQSAR
目录
1 绪论 1
1.1 研究背景和目的 1
1.1.1 PFCs的简介 1
1.1.2 PFCs毒性研究 2
1.1.3 PFCs环境污染和环境毒性研究 2
1.1.4 PFCs生物富集研究 2
1.1.5 定量构效关系研究在污染物毒性、环境毒性和生物富集研究中的运用 3
1.2 有机氟污染物的研究现状和进展 4
1.3 QSAR的简介 4
1.3.1 QSAR的定义 4
1.3.2 QSAR的发展 5
1.3.3 QSAR中的结构参数 5
1.3.4 HQSAR的简介 6
1.4主要研究内容 7
2 计算方法简介 8