有机氟化合物急性毒性全息定量构效关系  

HQSAR on the Acute Toxicity of Organic Fluorine Compounds

作　　者：李媛媚 周彦伊 王志[1] 开振鹏[1] 

机构地区：[1]上海应用技术学院化学与环境工程学院,上海201418

出　　处：《上海应用技术学院学报（自然科学版）》2015年第3期212-220,241,共10页Journal of Shanghai Institute of Technology: Natural Science

基　　金：国家自然科学基金青年基金资助项目(21402122);上海应用技术学院引进人才基金资助项目(YJ2013-52)

摘　　要：运用分子全息定量构效关系（HQsAR）方法研究有机氟化合物对大鼠和小鼠的急性毒性．选择对小鼠毒性为研究对象，碎片长度为4～7，碎片区分参数为原子类型、化学键类型、氢原子、氢键给体和受体时，得到最佳模型（r^2=0．978，q^2=0．821）．选择对大鼠毒性为研究对象，碎片长度为4～7，碎片区分参数为原子类型、连接性、氢原子和手性时，得到最佳模型（r^2=0．908，q^2=0．605）．研究结果表明，所建模型具有良好的拟合效果和较高的预测能力．Organic fluorine compounds and their acute toxicities on rat and mice were studied by the molecular hologram quantitative structure activity relationship （HQSAR）. The optimal model （r^2= 0. 978, q^2 =0. 821） for mice, the fragment size was 4-7, the fragment distinction parameters were atom types, bond type, hydrogen atom, hydrogen bond donor and receptor. The fragment size was set as 4-7 and the fragment distinction parameters were set as atom types, connectivity, hydrogen atom and chirality in the optimal model （r^2 =0. 908, q^2 =0. 605） for rat. The highly predictable and statistically meaningful HQSAR models were obtained, which proved usefulness in the acute toxicity prediction of organic fluorine compounds.

关 键 词：有机氟化合物 全息定量构效关系 毒性预测 

分 类 号：TQ460.1[化学工程—制药化工]