【摘要】 采用Gaussian 98程序,在B3LYP/6-311G**和HF/6-311G**2种水平上全优化计算了24个含氟取代苯化合物的分子结构,基于得到的分子结构描述符,分别建立了用于预测含氟取代苯化合物正辛醇/水分配系数(lgKow)和毒性(-lg1/EC5)0的模型,预测lgKow的模型包含3个变量(偶极矩(μ),总能量(TE)和热能修正值(Et)h),预测-lgl/EC50的模型包含2个变量(分子中原子最负的电荷(q-)和零点振动能(ZPE))。用交叉验证法对模型的稳定性进行了验证(q分别为0.8480和0.9154),并用t-检验和变异膨胀因子(VIF)对2个模型中各变量的显著性和自相关性进行了检验。预测-lg1/EC50的模型的预测能力优于溶剂化能参数得出的模型。更多还原

【Abstract】 Optimized calculation of 24 fluorine-contained aromatics was done at B3LYP/6-311G and HF/6-311G levels in Gaussian 98 program.Based on modified theoretical linear solvation energy relationship model,the obtained parameters were taken as theoretical descriptors to establish the novel QSPR models for predicting n-octanol/water partition coefficients and toxicity of fluorine-contained aromatics.The model variables were validated by t test and variation inflation factors.Results of cross-validation test and method validation also showed the model exhibited optimum stability.The predictive power of predicting model was better than that based on solvatochromic parameters.更多还原