有机氟污染物毒性定量构效关系研究
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
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