Wei Xiong , Wenfei Wang , Hong Zhong, Xin Ma, Shuai Wang
{"title":"硫化铜捕收剂分子设计和浮选预测的 QSAR 研究","authors":"Wei Xiong , Wenfei Wang , Hong Zhong, Xin Ma, Shuai Wang","doi":"10.1016/j.mineng.2024.109152","DOIUrl":null,"url":null,"abstract":"<div><div>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 (<em>R<sup>2</sup></em> = 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 (<em>R<sup>2</sup></em> = 0.9478). The accuracy of the model was verified using the test set, and the predicted flotation index (<em>FI)</em> values of sodium isobutyl xanthate (SIBX), potassium <em>O</em>-(6-(hexylamino)-6-oxohexyl) xanthate (PHAHX), potassium <em>O</em>-(6-(butylamino)-6-oxohexyl) xanthate (PBAHX) and potassium <em>O</em>-(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.</div></div>","PeriodicalId":18594,"journal":{"name":"Minerals Engineering","volume":"222 ","pages":"Article 109152"},"PeriodicalIF":4.9000,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"QSAR study on molecular design and flotation prediction of collectors for copper sulfide\",\"authors\":\"Wei Xiong , Wenfei Wang , Hong Zhong, Xin Ma, Shuai Wang\",\"doi\":\"10.1016/j.mineng.2024.109152\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>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 (<em>R<sup>2</sup></em> = 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 (<em>R<sup>2</sup></em> = 0.9478). The accuracy of the model was verified using the test set, and the predicted flotation index (<em>FI)</em> values of sodium isobutyl xanthate (SIBX), potassium <em>O</em>-(6-(hexylamino)-6-oxohexyl) xanthate (PHAHX), potassium <em>O</em>-(6-(butylamino)-6-oxohexyl) xanthate (PBAHX) and potassium <em>O</em>-(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.</div></div>\",\"PeriodicalId\":18594,\"journal\":{\"name\":\"Minerals Engineering\",\"volume\":\"222 \",\"pages\":\"Article 109152\"},\"PeriodicalIF\":4.9000,\"publicationDate\":\"2024-12-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Minerals Engineering\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0892687524005818\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"ENGINEERING, CHEMICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Minerals Engineering","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0892687524005818","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
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.
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.