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。
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.
出处
《环境科学与技术》
CAS
CSCD
北大核心
2009年第1期1-5,共5页
Environmental Science & Technology
基金
国家自然基金重点资助项目(20737001)
