羟肟酸浮选分离选择性的定量构效关系

采用定量构效关系方法和遗传算法对13种芳烷基羟肟酸类捕收剂的锡石-萤石浮选分离选择性指数进行了定量构效关系研究,旨在预测羟肟酸捕收剂对锡石-萤石浮选分离的选择性能.采用快速分子描述符和量子化学描述符建立了两种选择性指数的二元因子模型,选择性指数1的模型5和选择性指数2的模型6的相关系数R2分别为0.868和0.796,R2cv分别为0.779和0.590.使用留一法对两模型进行内部验证的相关系数R2分别为0.785和0.615,使用测试集对两模型进行外部验证,所得两模型的平均预测绝对误差分别为0.095和1.939.指数1模型具有真实有效性和较好的预测能力,能够有效预测羟肟酸的选择性.

QSAR Research on Flotation Selectivity of Hydroximic Acid Collectors

Quantitative structure-activity relationships (QSAR) of 13 kinds of hydroximic acid collectors were studied to predict the flotation selectivity of cassiterite flotation separation based on genetic algorithm. Using fast descriptor and quantum chemical descriptor, two kinds of two-parameter models were developed, i.e., Model 5 for selectivity index 1 and Model 6 for selectivity index 2. The correlative coefficients of Model 5 and Model 6 were 0.868 and 0.796, with R²_cv of 0.779 and 0.590, respectively. For the two models, internal reliability was validated using the leave-one-out approach, with R^○2 =0.785 for Model 5 and R^○2 =0.615 for Model 6, and an external validation was also performed using test sets and the mean absolute deviations were 0.137 and 1.939, respectively. The results show that Model 5 for selectivity index 1 has better predictability, and can effectively predict flotation selectivity of hydroximic acid collectors.