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

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.