QSAR research on flotation selectivity of hydroximic acid collectors

被引：1
|
作者：
Tan X. [1 ]
Shang Y.-B. [2 ]
He F.-Y. [3 ]
Liu L.-L. [2 ]
机构：
[1] School of Resources & Civil Engineering, Northeastern University, Shenyang
[2] State Key Laboratory of Mineral Processing, Beijing General Research Institute of Mining & Metallurgy, Beijing
[3] China Minmetals Corporation, Beijing
来源：
Dongbei Daxue Xuebao/Journal of Northeastern University | 2016年 / 37卷 / 08期
关键词：
Descriptor; Genetic algorithm; Hydroximic acid collector; QSAR; Selectivity;
D O I：
10.3969/j.issn.1005-3026.2016.08.027
中图分类号：
学科分类号：
摘要：
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 Rcv2 of 0.779 and 0.590, respectively. For the two models, internal reliability was validated using the leave-one-out approach, with R2 =0.785 for Model 5 and R2 =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. © 2016, Editorial Department of Journal of Northeastern University. All right reserved.
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页码：1198 / 1202
页数：4
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