醚对幼鼠毒性的QSAR研究

用25种醚类化合物DFT-B3LYP／6-311G**全优化计算结构参数:分子最高占用轨道(E(HOMO))和最低空轨道能(E(LOMO))、分子次最高占用轨道(E(NHOMO))和次最低空轨道能(E(NLOMO))、分子总能量(ET)、氢原子所带的最高正电荷(QH)、最负原子的静电荷(Q-)、分子偶极矩(μ)和分子体积(V),对幼鼠毒性(pC)进行定量构效关系(QSAR)研究。结果表明: 醚类化合物对幼鼠的毒性与分子总能量(ET)和分子次最高占用轨道能(E(NHOMO))相关性较好,成功地建立了25种醚类化合物对幼鼠毒性的构效关系式,找出了影响醚类化合物对幼鼠毒性的主要结构因素。

QSAR study on etheric compounds toxicity to embryonic mice

The DFT-B3LYP method with the basis set 6-311G** was employed to calculate the molecular geometries and electronic structures of 25 etheric compounds. E(HOMO), E(LOMO), E(NHOMO), E(NLOMO), ET, QH, Q-, μ and V were selected as structural parameters to study the toxicity (pC) of such ethers to embryonic mice, which were used to establish the quantitative structure activity relationships (QSAR). The results indicate that there is a good multivariate linear relationship between the experimental value of the toxicity to embryonic mice and the total energy of molecules (ET), the secondary highest occupied orbital energies (E(NHOMO)). The principle structural factors having an effect on the toxicity to embryonic mice were discussed.