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为探寻取代芳烃类有机物结构与毒性的关系,采用DFT-B3LYP/6-311G全优化计算获得了部分取代芳烃的量子化学参数,结合化合物疏水参数(log P)建立了取代芳烃化合物结构-生物毒性关系(QSAR)模型。通过逐步回归得到的5变量模型复相关系数(R)为0.958,标准偏差(SD)为0.313。再用留一法(Leave-one-out,LOO)交互检验对模型进行了评价,得到的复相关系数(RCV)为0.918,标准偏差(SDCV)为0.433,结果表明所建模型具有较好的稳定性和预测能力。
In order to explore the relationship between the structure and toxicity of substituted aromatic hydrocarbons, the quantum chemical parameters of partially substituted aromatic hydrocarbons were obtained by DFT-B3LYP / 6-311G full optimization. The structure-biological toxicity of substituted aromatic compounds Relationship (QSAR) model. The complex correlation coefficient (R) was 0.958 and the standard deviation (SD) was 0.313 through the stepwise regression. Then the leave-one-out (LOO) interaction test was used to evaluate the model. The obtained complex correlation coefficient (RCV) was 0.918 and the standard deviation (SDCV) was 0.433. The results showed that the proposed model had good Stability and predictive ability.