Green Analytical Chemistry最新文献

{"title":"Ecotoxicity prediction of chemical compounds using machine learning and different molecular structure representations","authors":"Michał Marek,&nbsp;Rafał Kurczab","doi":"10.1016/j.greeac.2025.100273","DOIUrl":"10.1016/j.greeac.2025.100273","url":null,"abstract":"<div><div>Advancements in computational tools have facilitated interdisciplinary approaches in toxicology, enabling chemists to explore the toxicity and ecotoxicity of chemical compounds while minimizing ethically questionable or hazardous methods. This paper presents the development of models for predicting chemical ecotoxicity (HC₅₀) based on machine learning algorithms and different molecular representations. A comprehensive set of descriptors was employed, including 100 molecular descriptors calculated using RDKit, 15 molecular connectivity (Chi) indices combined with shape (Kappa) indices, as well as MACCS and ECFP4 binary molecular fingerprints. The best model achieved an average RMSE of 0.740, an R² of 0.708, and an MAE of 0.546 through ten-fold cross-validation. The analysis of critical molecular descriptors identified logP, molar mass, heavy atom molar mass, Ipc, and the number of valence electrons as significant contributors to prediction of chemical ecotoxicity. This model not only facilitates ecotoxicity prediction but also provides valuable insights into the physicochemical properties influencing a molecule's ecotoxic profile, highlighting the potential of in silico approaches for ethical and efficient toxicology research.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100273"},"PeriodicalIF":0.0,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906743","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Development of a quality by design based eco-friendly RP-HPLC method for Ticagrelor and Aspirin","authors":"Shivani Jani ,&nbsp;Ujashkumar Shah ,&nbsp;Jayvadan Patel ,&nbsp;Monika Dua","doi":"10.1016/j.greeac.2025.100271","DOIUrl":"10.1016/j.greeac.2025.100271","url":null,"abstract":"<div><h3>Background</h3><div>Ticagrelor (TICA) and Aspirin (ASP) are widely prevalent antiplatelet drugs. With growing focus on sustainable operations, there is a necessity for green and strong analytical procedures for their simultaneous estimation.</div></div><div><h3>Objective</h3><div>To design and validate a green, QbD-based RP-HPLC technique for simultaneous estimation of TICA and ASP in drug products.</div></div><div><h3>Methods</h3><div>A 3-factor factorial design based on Response Surface Methodology (RSM) optimized important parameters: organic solvent composition, flow rate, and column temperature. The optimized mobile phase was acetonitrile and 0.1 % trifluoroacetic acid (49:51, v/v) and detection at 225 nm. Validation was done according to ICH Q2(R2) guidelines. Green evaluation employed ComplexGAPI, AGREE, and Analytical Eco-Scale.</div></div><div><h3>Results</h3><div>The procedure demonstrated good linearity (TICA: 18–135 μg/mL; ASP: 15–112.5 μg/mL; R² &gt; 0.999), high precision ( %RSD &lt;1.5), and robustness. Green metrics were good (AGREE: 0.79; Eco-Scale: 88).</div></div><div><h3>Conclusion</h3><div>A green, precise, and robust RP-HPLC method was established for the simultaneous estimation of TICA and ASP. Combination of AQbD and green tools lends support to its application in routine quality control with minimal environmental impact.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100271"},"PeriodicalIF":0.0,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143886581","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preconcentration of selected cephalosporins using waste PET-derived UIO-66 as an adsorbent before HPLC-DAD quantification","authors":"Andisiwe Bangani ,&nbsp;Mthokozisi Mnguni ,&nbsp;Thollwana Andretta Makhetha ,&nbsp;Elisabete Oliveira ,&nbsp;José Luis Capelo-Martínez ,&nbsp;Carlos Lodeiro ,&nbsp;Philiswa Nosizo Nomngongo","doi":"10.1016/j.greeac.2025.100272","DOIUrl":"10.1016/j.greeac.2025.100272","url":null,"abstract":"<div><div>In this work, a method for the extraction, preconcentration and determination of five different cephalosporin antibiotics in various water samples using ultrasound-assisted dispersive solid-phase extraction (UA-DSPE) and high-performance liquid chromatography coupled with diode-array detection (HPLC-DAD) was developed. The waste PET-derived UIO-66 was prepared and used as an adsorbent. The prepared adsorbent was characterised using Fourier transform infrared spectroscopy, X-ray diffraction, high-resolution scanning electron microscopy, transmission electron microscopy and energy-dispersive X-ray spectroscopy. The large surface area, pore volume, and microporous nature of the material were necessary to ensure there were abundant active sorption sites for the cephalosporin antibiotics (cefoperazone, ceftriaxone, cephalothin, cefaclor and cefoxitin). The factors affecting the UA-DSPE method were optimised using a central composite design. Under optimised conditions, wide linearity ranging from 0.1–700 µg/L with the determination coefficients greater than 0.99. The limits of detection and quantification were in the range of 0.026–0.096 μg/L and 0.09–0.32 μg/L, respectively. The intraday and interday spiked recoveries were 71.4–99.3 % and 72.6–99.1 %, respectively, with the relative standard deviation values less than 6 %. The UA-DSPE/HPLC-DAD method was successfully applied to real environmental samples such as wastewater and surface water. The adsorptive performance of the waste PET-derived UIO-66 material was investigated using a series of adsorption experiments. The adsorption isotherms and kinetics indicated that the Langmuir isotherm and pseudo-second-order kinetic models explained the adsorption process. The maximum adsorption capacities for the target analytes using waste PET-derived UIO-66 ranged from 68.3–106 mg/g. These results demonstrated that the waste PET-derived UIO-66 material could be used as a sustainable adsorbent for the adsorptive removal of cephalosporin antibiotics from waster.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100272"},"PeriodicalIF":0.0,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143850862","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Recent advances in cannabidiol (CBD) extraction: a review of potential eco-friendly solvents and advanced technologies","authors":"Saranya Selvaraj ,&nbsp;Nazeefa Nawfer ,&nbsp;K.V. Surangi Dharmawansa ,&nbsp;Ali Ali Redha ,&nbsp;H.P. Vasantha Rupasinghe","doi":"10.1016/j.greeac.2025.100270","DOIUrl":"10.1016/j.greeac.2025.100270","url":null,"abstract":"<div><div>Cannabinoids, particularly cannabidiol (CBD), have been gaining attention for their numerous potential health benefits and are employed in various industries. However, there are unresolved challenges in CBD extraction including low yields, impurity issues, and environmental concerns, suggesting the requirement for green methods. Hence, our review objectives are to assess the efficacy, and the impact of novel solvents used for CBD extraction, considering green and sustainable techniques. The traditional extraction methods such as maceration and Soxhlet extraction used for CBD extraction have limitations such as low efficiency, long extraction times, high energy consumption, and substantial CO₂ emissions, raising environmental concerns. Emerging green extraction techniques, such as supercritical fluid extraction, deep eutectic solvents, and microwave-assisted extraction, offer promising alternatives by reducing solvent use, minimizing processing time, and enhancing extraction yields. Supercritical CO₂ extraction, utilizing supercritical fluids' unique properties offers efficient and safe CBD extraction. Emerging green solvents such as ionic solvents and deep eutectic solvents provide promising alternatives for CBD extraction due to their properties such as no or low toxicity compared to the traditionally used solvents. Pressurized liquid extraction, such as subcritical water extraction, and techniques like microwave-assisted and ultrasonic-assisted extraction provide rapid and efficient alternatives for CBD extraction. To fulfill the growing demand for CBD extracts, future research can aim at developing efficient and sustainable extraction techniques while reducing the potential degradation of CBD, removing impurities produced during extraction, and considering concepts of sustainability and the One Health approach.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100270"},"PeriodicalIF":0.0,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Monitoring ongoing chemical reactions using eco-friendly miniature ambient ionization mass spectrometry","authors":"Min-Zong Huang ,&nbsp;Chi-Yang Lee ,&nbsp;Kuan-Lun Chen ,&nbsp;Shu-Yao Lin ,&nbsp;Chun-Mei Wu ,&nbsp;Jentaie Shiea","doi":"10.1016/j.greeac.2025.100269","DOIUrl":"10.1016/j.greeac.2025.100269","url":null,"abstract":"<div><div>An analytical technique that combined probe sampling with thermal desorption electrospray ionization mass spectrometry (TD-ESI/MS) was developed to monitor ongoing chemical reactions. For each sample analysis, two microliters of sample solution were applied onto a metal wire. A direct current (DC) was applied to the wire, rapidly heating the sample solution and generating numerous small droplets and analyte molecules. The desorbed analytes were subsequently delivered into an ESI plume, interacting with charged solvent species to form analyte ions. A miniature ion trap mass analyzer was attached to the ion source to detect analyte ions. The entire analysis takes less than 15 s. Due to its capability for fast sampling and detection of chemical compounds, TD-ESI/MS was used to monitor a condensation reaction and formation of Tröger's base by detecting the respective reactant, product, and intermediate ion signals at different reaction times. In addition, the compact design and low power consumption of the TD-ESI/MS system makes it a highly suitable technique for on-site and decentralized applications like monitoring ongoing chemical reactions in general and organic chemistry laboratories for undergraduate students.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100269"},"PeriodicalIF":0.0,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143830080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"From discovery to delivery: Governance of AI in the pharmaceutical industry","authors":"Stephanie Pasas-Farmer,&nbsp;Rashi Jain","doi":"10.1016/j.greeac.2025.100268","DOIUrl":"10.1016/j.greeac.2025.100268","url":null,"abstract":"<div><div>Artificial Intelligence (AI) is revolutionizing the pharmaceutical industry, significantly enhancing drug discovery, patient care, and operational efficiency. Key AI technologies like machine learning, deep learning, natural language processing, and computer vision are transforming pharmaceutical practices. Despite the promising potential, AI implementation faces numerous challenges such as technical complexity, ethical concerns, regulatory hurdles, and a shortage of skilled professionals. Governance frameworks are essential to ensure AI technologies are ethically developed and deployed, balancing innovation with safety and transparency. Key components of AI governance include regulatory compliance, data governance, algorithm transparency, and continuous system monitoring. However, the fast pace of technological advancements, global regulatory discrepancies, and the need for stakeholder collaboration present ongoing challenges. Best practices for AI governance, such as promoting transparency, fostering multidisciplinary collaboration, and adhering to robust data management standards, are critical for ensuring the ethical and effective use of AI. Addressing these challenges will enable the pharmaceutical industry to fully harness the power of AI, ensuring patient safety and promoting innovation in healthcare.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100268"},"PeriodicalIF":0.0,"publicationDate":"2025-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143906744","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Spider diagram with greenness assessment criteria for mathematical UV spectrophotometric methodologies for separating overlaid spectrum signals of diclofenac sodium and lidocaine hydrochloride","authors":"Hani M Hafez ,&nbsp;Alaa Ahmed Mostafa ,&nbsp;Omar M El-Abassy","doi":"10.1016/j.greeac.2025.100265","DOIUrl":"10.1016/j.greeac.2025.100265","url":null,"abstract":"<div><div>Diclofenac sodium is a non-steroidal anti-inflammatory medicine (NSAID) used to alleviate pain and inflammation in different circumstances. Lidocaine HCl is a local anesthetic that blocks the formation and transmission of impulses from the nerves along nerve fibers and endings. This paper describes the creation and verification of four spectrophotometric methods that are reliable, exact, and selective for quantifying the concentration of these medications in both their powdered and pharmaceutical form. The concentration of diclofenac sodium was directly estimated at a wavelength of 286 nm. The available techniques for the determinatin of lidocaine HCl include Method I, which is based on first derivative analysis; Method II, which uses first derivative ratio analysis; and Method III, which uses dual wavelength analysis. The techniques parameters were verified in compliance with ICH guidelines. These included the direct determination of diclofenac sodium in the range of 5-35 µg/mL and 60–600 µg/mL concentration range for the first derivative, first derivative ratio, and dual wavelength for the determination of lidocaine HCl. These techniques are highly environmentally friendly, according to the Analytical GREEnness Metric approach (AGREE), Modified Green Analytical Procedure Index (MOGAPI), spider diagram, and Green Solvents Selecting tool.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100265"},"PeriodicalIF":0.0,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143824292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Probe-screened carbon nanotube field-effect transistor biosensor to enhance breast cancer-related gene assay","authors":"Pei Liu ,&nbsp;Yiwei Liu ,&nbsp;Bingjie Cai ,&nbsp;Jiahao Li ,&nbsp;Guo-Jun Zhang","doi":"10.1016/j.greeac.2025.100267","DOIUrl":"10.1016/j.greeac.2025.100267","url":null,"abstract":"<div><div>BRCA1 gene testing is a trump card for liquid biopsy and early diagnosis in breast cancer, which has been limited, however, by the fact that the current mainstream methods such as gene sequencing are expensive, time-consuming and complex. In this study, a semiconductor carbon nanotube (CNT)-based field-effect transistor (FET) DNA sensor, with a floating gate (FG) structure and Y₂O₃ / HfO₂ high κ bilayer gate dielectric, was constructed. A key advance here is that the detection performance of three nucleic acid probes, DNA, phosphorodiamidate morpholino oligos (PMO) and peptide nucleic acid (PNA), was systematically investigated for the first time to define the optimal BRCA1 sensor configuration. The PNA-functionalized FG CNT-FET sensor stood out with an excellent sensitivity (LOD: 1.38 aM) and good specificity. What is more, the developed sensor also exhibited good anti-interference capability in serum BRCA1 testing, owing to the passivation of the bilayer dielectric. Importantly, the breast cancer patients and healthy individuals were successfully distinguished by our method, which is fully consistent with the gene sequencing results. This work represents a desirable analytical platform for the simple, sensitive, and accurate liquid biopsy of breast cancer. And we envision that the developed method will provide ideas for the construction of future DNA sensors and the selection of their recognition elements.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100267"},"PeriodicalIF":0.0,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808701","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Innovative approaches to safe and sustainable material synthesis: Optimizing Ti3C2 MXene properties via design of experiments and chemometric analysis","authors":"Agnese Primieri ,&nbsp;Rosangela Santalucia ,&nbsp;Eugenio Alladio ,&nbsp;Elena Corrao ,&nbsp;Mattia Isola ,&nbsp;Francesco Pellegrino ,&nbsp;Valter Maurino","doi":"10.1016/j.greeac.2025.100264","DOIUrl":"10.1016/j.greeac.2025.100264","url":null,"abstract":"<div><div>MXenes are 2D materials that have received increasing attention since their first synthesis in 2011. They attracted attention due to their unique mechanical, electronic, optical and chemical properties, which make them suitable for multi-sectorial applications. These properties are strictly related to the physico-chemical characteristics of the materials that, in turn, depend on the synthesis conditions. Since some synthesis parameters may be more or less important than others and/or act specifically on a characteristic, in this paper we investigated the impact of the synthesis conditions on the structure and, therefore, the properties of Ti₃C₂T_x MXene, synthetized through the “classic” method, i.e., etching of Ti₃AlC₂ using hydrofluoric acid. We followed an approach combining design of experiment and chemometric analysis; in this way, we could understand and quantify the impact of each synthetic parameter with only 8 experiments. We found that the HF concentration is fundamental for obtaining a complete conversion to MXene. However, higher concentration can be detrimental for the specific capacitance of the materials. This approach is interesting because it allows savings time and costs, entering a logic of Safe and Sustainable by Design (SSbD) that is crucial for such kind of materials.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100264"},"PeriodicalIF":0.0,"publicationDate":"2025-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808702","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Trivalent chromium adsorption efficiency on thermic waste mosquito coil adsorbent from tannery wastewater","authors":"Md. Abul Hashem ,&nbsp;Jannatul Nime Tabassum ,&nbsp;Md. Shahriar Shahadat ,&nbsp;Modinatul Maoya ,&nbsp;Al Mizan ,&nbsp;Md. Mukimujjaman Miem ,&nbsp;Md. Enamul Hasan Zahin","doi":"10.1016/j.greeac.2025.100263","DOIUrl":"10.1016/j.greeac.2025.100263","url":null,"abstract":"<div><div>Emitted tannery wastewater containing trivalent chromium, Cr(III) is a significant environmental issue. Thus, performance evaluation of highly available and low-cost adsorbents has been investigated. There is much scope remaining to utilize alternative waste (adsorbent) for their availability and removal efficiency. This study is focused on the Cr(III) adsorption on the thermic waste mosquito coil adsorbent (TWMCA) from tannery wastewater. The TWMCA was characterized by Scanning Electronic Microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy, Energy dispersive X-ray (EDX), and pH point of zero charge (pHpzc). The Cr adsorption was achieved at 99.97 % with optimum condition (dose 1.0 g/50 mL wastewater, stirring time 30 min, settling time 6 h, and at 40 °C temperature with a relative solution pH 6.3) which showed a reduction of biochemical oxygen demand, chloride, chemical oxygen demand, total dissolved solids, and electrical conductivity by 81.17 %, 68.85 %, 50.00 %, 53.77 %, and 45.43 %, respectively. The Freundlich isotherm (R²=0.9893) and pseudo-second-order kinetic model (R²=0.9999) well-explained the Cr adsorption on TWMCA. The well-fitted adsorption mechanism was described with the help of pHpzc. The desorption study suggests the reusability of TWMCA. Hence, using TWMCA for Cr adsorption from tannery wastewater is an effective technique to save the environment. A sustainable and efficient adsorption technique utilizing another waste drives industries toward environmentally conscious waste management practices that satisfy the Sustainable Development Goal.</div></div>","PeriodicalId":100594,"journal":{"name":"Green Analytical Chemistry","volume":"13 ","pages":"Article 100263"},"PeriodicalIF":0.0,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143808703","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}