论文部分内容阅读
应用B3LYP/6-311G**水平计算得到的量子化学参数,在实验数据的基础上,建立了部分苯酚衍生物生物降解性能(二氧化碳生成量(PCD))的定量结构-生物降解性相关模型(2D-QSBR),该模型包括分子平均极化率(α)和熵(SΘ)两个参数,其中α对PCD的影响更为显著,模型的相关系数R2=0.933,交叉验证相关系数q2=0.894.该结果优于midix,6-31G*计算水平下得到的2D模型,此外,应用基于分子模拟技术的比较分子相似性指数(CoMSIA)方法,建立了3D-QSBR模型,模型的R2=0.964,q2=0.716,化合物的氢键供受体特性对降解能力的影响较为显著,其次是化合物的疏水性.结果表明,2D和3D-QSBR模型都具有良好的稳定性和预测能力,可以预测同类化合物的PCD值.
Based on the experimental data, the quantitative structure-biodegradability model of biodegradability (carbon dioxide generation (PCD)) of some phenol derivatives was established by using the B3LYP / 6-311G ** level calculated quantum chemical parameters 2D-QSBR). The model includes two parameters, the average molecular polarizability (α) and entropy (SΘ). The influence of α on PCD is more significant. The correlation coefficient of the model R2 = 0.933 and the correlation coefficient of cross validation q2 = 0.894 . This result is better than that of midix, 6-31G * computational level. In addition, the 3D-QSBR model was established by using the method of comparative molecular similarity index (CoMSIA) based on molecular simulation technology. The R2 = 0.964, q2 = 0.716, the donor hydrogen donor properties have a significant effect on the degradability, followed by the hydrophobicity of the compounds. The results show that the 2D and 3D-QSBR models have good stability and predictive ability, PCD value.