硫化铜捕收剂分子设计和浮选预测的 QSAR 研究

IF 4.9 2区 工程技术 Q1 ENGINEERING, CHEMICAL Minerals Engineering Pub Date : 2024-12-12 DOI:10.1016/j.mineng.2024.109152
Wei Xiong , Wenfei Wang , Hong Zhong, Xin Ma, Shuai Wang
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引用次数: 0

摘要

浮选捕收剂的开发通常既耗时又昂贵。定量构效关系(QSAR)是分子设计和修饰最有力的方法之一。将QSAR引入收集器的开发可以显著地弥补上述缺点。本文选择分子结构、密度泛函理论和静电势作为黄原药的描述符。利用Pearson相关系数对描述符进行过滤,防止过拟合,并建立了黄原药的QSAR模型。模型结果表明,对于普通黄原酸盐,疏水性和偶极矩可以描述其结构与浮选性能的关系(R2 = 0.9647)。对于酰胺类黄药,疏水性、偶极矩和非极性区表面积可以描述其结构与浮选性能之间的关系(R2 = 0.9478)。利用试验集验证了模型的准确性,预测异丁基黄药钠(SIBX)、O-(6-(己胺基)-6-氧己基)黄药钾(PHAHX)、O-(6-(丁胺基)-6-氧己基)黄药钾(pbax)和O-(4-(丁胺基)-4-氧己基)黄药钾(PBABX)的浮选指数(FI)分别为0.7099、0.8614、0.8061和0.7631。与实验值的相对误差分别为7.89%、1.85%、4.00%和2.57%,表明所建立模型的可靠性。QSAR模型为后续设计浮选性能较好的捕收剂提供了理论依据,并预测了捕收剂对黄铜矿和黄铁矿的捕收能力。
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QSAR study on molecular design and flotation prediction of collectors for copper sulfide
The development of flotation collectors is usually time-consuming and costly. Quantitative structure–activity relationship (QSAR) is one of the most powerful methods for designing and modifying molecules. Introducing QSAR into the development of collectors can significantly compensate for the above shortcomings. The molecular structure, conceptual density functional theory (CDFT) and electrostatic potential (ESP) are chosen as descriptors of xanthate in this article. Pearson correlation coefficient is used to filter descriptors to prevent overfitting, and a QSAR model is established for xanthate. The results of the model show that for the common xanthates, hydrophobicity and dipole moment can describe the relationship between their structure and flotation performance (R2 = 0.9647). For the amide xanthates, the hydrophobicity, dipole moment, and non-polar region surface area can describe the relationship between their structures and flotation performance (R2 = 0.9478). The accuracy of the model was verified using the test set, and the predicted flotation index (FI) values of sodium isobutyl xanthate (SIBX), potassium O-(6-(hexylamino)-6-oxohexyl) xanthate (PHAHX), potassium O-(6-(butylamino)-6-oxohexyl) xanthate (PBAHX) and potassium O-(4-(butylamino)-4-oxobutyl) xanthate (PBABX) were 0.7099, 0.8614, 0.8061, and 0.7631, respectively. And the relative errors with the experimental values were only 7.89 %, 1.85 %, 4.00 %, and 2.57 %, respectively, demonstrating the reliability of the established model. The QSAR model provides a theoretical basis for the subsequent design of collectors with better flotation performance and predicts the collecting capacities of collectors for chalcopyrite and pyrite.
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来源期刊
Minerals Engineering
Minerals Engineering 工程技术-工程:化工
CiteScore
8.70
自引率
18.80%
发文量
519
审稿时长
81 days
期刊介绍: The purpose of the journal is to provide for the rapid publication of topical papers featuring the latest developments in the allied fields of mineral processing and extractive metallurgy. Its wide ranging coverage of research and practical (operating) topics includes physical separation methods, such as comminution, flotation concentration and dewatering, chemical methods such as bio-, hydro-, and electro-metallurgy, analytical techniques, process control, simulation and instrumentation, and mineralogical aspects of processing. Environmental issues, particularly those pertaining to sustainable development, will also be strongly covered.
期刊最新文献
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