Software tools for green and sustainable chemistry

In this review, we consider green chemistry metrics, related software tools, and the opportunities and challenges for their use in research laboratories. We provide an overview of state-of-the-art software designed both to aid researchers in planning and conducting chemical experiments and to assess sustainability of individual reactions and synthetic routes. The increasing digitalisation of research means that there is great opportunity for more extensive use of computational tools by synthetic chemists and for closer integration of green chemistry principles into the routine work of chemical laboratories. We discuss the scope for using software tools in the laboratory and assisting synthetic chemists in the adoption of green and sustainable chemistry approaches that are suitable for their specific purposes.     

Life cycle assessment and sustainability analysis of products, materials and technologies. Toward a scientific framework for sustainability life cycle analysis

There are many approaches to study the environmental and sustainability aspects of production and consumption. Some of these reside at the level of concepts, e.g., industrial ecology, design for environment, and cleaner production. Other approaches are based on the use of quantitative models, e.g., life cycle assessment, material flow accounting and strategic environmental assessment. This paper focuses on the development of a framework that is able to incorporate different models for environmental analysis, with the option of a broader scope that also includes economic and social aspects, thus covering the three pillars of sustainability. This framework builds on the ISO-framework for life cycle assessment, but takes a broader view, and allows us to move from micro questions on specific products, via meso questions on life styles up to macro questions in which the entire societal structure is part of the analysis.     

The nexus between alternatives assessment and green chemistry: supporting the development and adoption of safer chemicals

ABSTRACT

Alternatives assessment and green chemistry share a common goal of supporting the transition to safer, more sustainable chemicals, materials, and products. Yet the two fields, and their respective scientific communities, are not well integrated. To better understand the nexus between alternatives assessment and green chemistry as complementary approaches to support the development and adoption of safer, more sustainable chemicals for specific functional uses, this article discusses the foundations of the two fields and examines two case examples in which companies have utilized the tools and approaches of both disciplines in developing safer chemical solutions. This research demonstrates the importance and utility of the overlapping skillsets and tools of the two disciplines and the potential benefit of educational opportunities and collaborative spaces in jointly strengthening both fields. Additionally, the literature and case examples identify a number of research and practice needs that would bolster the application of both alternatives assessment and green chemistry in supporting the transition to safer, more sustainable chemistry, including: clearer definitions and criteria of what is ‘safer’; improved approaches to evaluate potential unintended consequences of chemical applications; and more effective tools to evaluate toxicity, consider inherent exposure trade-offs, and combine multiple attributes to make an informed decision.     

金催化肌酸酐与靛红的加成反应:一种可持续的绿色方法用于非对映选择合成3-取代的3-羟基靛红

报道了水介质中金催化肌酸酐与不同靛红之间的醛醇缩合反应.该法无需繁杂的溶剂萃取和柱色谱技术,只需简单的过滤即可将产物分离出来,因而操作简单.通过较宽范围的靛红衍生物的反应,均可高产率并完全地制取相应的顺式醛醇缩合产物,因此该法表现出较高的通用性.还将该合成策略进一步拓展至靛红,肌酸酐和丙二腈的串联反应,可高产率、完全的制取反式多组分产物.采用分光光度法测定了合成产物的抗氧化性能,结果表明,与标准物相比,含有卤素原子的三个化合物(2c,2d和2e)表现出最高的活性.     

Green chemistry and sustainability metrics in the pharmaceutical manufacturing sector

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An overview of the analytical characterization of nanostructured drug delivery systems: Towards green and sustainable pharmaceuticals: A review

The analytical characterization of drug delivery systems prepared by means of green manufacturing technologies using CO₂ as a processing fluid is here reviewed. The assessment of the performance of nanopharmaceuticals designed for controlled drug release may result in a complex analytical issue and multidisciplinary studies focused on the evaluation of physicochemical, morphological and textural properties of the products may be required. The determination of the drug content as well as the detection of impurities and solvent residues are often carried out by chromatography. Assays on solid state samples relying on X-ray, vibrational and nuclear magnetic resonance spectroscopies are of great interests to study the composition and structure of pharmaceutical forms. The morphology and size of particles are commonly checked by microscopy and complementary chemical information can be extracted in combination with spectroscopic accessories. Regarding the thermal behavior, calorimetric and thermogravimetric techniques are applied to assess the thermal transitions and stability of the samples. The evaluation of drug release profiles from the nanopharmaceuticals can be based on various experimental set-ups depending on the administration route to be considered. Kinetic curves showing the evolution of the drug concentration as a function of time in various physiological conditions (e.g., gastric, plasmatic or topical) are recorded commonly by UV–vis spectroscopy and/or chromatography. Representative examples are commented in detail to illustrate the characterization strategies.     

Circularity in green chemical products,processes and services: Innovative routes based on integrated eco-design and solution systems

Understanding the current drivers, potentialities and challenges related to the role of chemical sciences in a circular economy is of fundamental importance when bioresources are taken into account. Particularly, after launching the European Commission action plan in 2015, the creation, development and use of green chemicals derived from renewable materials can be seen as more than simple opportunities in research and innovation. In this paper, the latest trends related to green chemical products, processes and services concerning eco-design and solution approaches will be focused on, using an orange waste biorefinery as a case study. Emphasis will be given to establishing new relationships with goods, materials, energy and, mostly, long-term cooperation and integration models among all partners involved.     

State of the art of environmentally friendly sample preparation approaches for determination of PBDEs and metabolites in environmental and biological samples: A critical review

Green chemistry principles for developing methodologies have gained attention in analytical chemistry in recent decades. A growing number of analytical techniques have been proposed for determination of organic persistent pollutants in environmental and biological samples. In this light, the current review aims to present state-of-the-art sample preparation approaches based on green analytical principles proposed for the determination of polybrominated diphenyl ethers (PBDEs) and metabolites (OH-PBDEs and MeO-PBDEs) in environmental and biological samples. Approaches to lower the solvent consumption and accelerate the extraction, such as pressurized liquid extraction, microwave-assisted extraction, and ultrasound-assisted extraction, are discussed in this review. Special attention is paid to miniaturized sample preparation methodologies and strategies proposed to reduce organic solvent consumption. Additionally, extraction techniques based on alternative solvents (surfactants, supercritical fluids, or ionic liquids) are also commented in this work, even though these are scarcely used for determination of PBDEs. In addition to liquid-based extraction techniques, solid-based analytical techniques are also addressed. The development of greener, faster and simpler sample preparation approaches has increased in recent years (2003–2013). Among green extraction techniques, those based on the liquid phase predominate over those based on the solid phase (71% vs. 29%, respectively). For solid samples, solvent assisted extraction techniques are preferred for leaching of PBDEs, and liquid phase microextraction techniques are mostly used for liquid samples. Likewise, green characteristics of the instrumental analysis used after the extraction and clean-up steps are briefly discussed.     

Copper-catalyzed cross-coupling of chloramine salts and arylboronic acids in water: A green and practical route to N-arylsulfonamides

A green and practical method for the synthesis of N-arylsulfonamides from chloramine salts and arylboronic acids is herein developed. The reaction proceeds readily in the presence of 5?mol% of CuI and 2.5?equiv. K₂CO₃ in water at room temperature, generating a variety of N-arylsulfonamides in moderate to good yields with good functional group tolerance.     

Catechin mediated green synthesis of Au nanoparticles: Experimental and theoretical approaches to the determination HOMO-LUMO energy gap and reactivity indexes for the (+)-epicatechin (2S, 3S)

This work suggests a green method for synthesizing Au nanoparticles (AuNPs) using the aqueous extract of Salix aegyptiaca extract. The mechanism of green synthesized AuNPs was examined by molecular electrostatic potential (MEP) calculations. AuNPs were characterized with different techniques such as Ultraviolet–visible spectroscopy (UV–vis), Fourier-transform infrared spectroscopy (FT-IR) spectroscopy, X-ray diffraction (XRD), and Transmission electron microscopy (TEM). Electrochemical investigation of modified glassy carbon electrode using AuNPs (AuNPs/GCE) shows that the electronic transmission rate between the modified electrode and [Fe (CN)₆]^3?/4? increased. Process of oxidation, energy gap, and chemical reactivity indexes of the (+)-epicatechin (2S,3S) were investigated using electrochemical techniques (cyclic voltammetry (CV) and differential pulse voltammetry (DPV) as well as UV–Visible spectroscopy and compared with quantum mechanical calculations. DPV and CV were used to obtain HOMO energies of the (+)-epicatechin (2S,3S), an optical energy gap was obtained from the UV–Vis spectroscopy. Frontier molecular orbitals analysis (FMO) and reactivity indexes such as chemical hardness (?), electrophilicity (?), electronic chemical potential (μ), electron acceptor power (?⁺), electron donor power (?^?) were determined with functional theory (DFT) calculations. In summary, the HOMO energy obtained from the experimental analyses (E_HOMO (from DPV) = -5.24 eV, and E_HOMO (from CV) = -5.28 eV) has a relative agreement with the HOMO energy calculated by B3LYP/6–31 g (d, p) including the solvent effect (water) (E_HOMO (from B3LYP) = -5.75 eV). Also, UV–Vis spectroscopy gives the bandgap energy equal to 4.31 eV, while the 4.13 eV is calculated by TD-DFT-b3lyp/6–31 + g(d).     

H<Subscript>6</Subscript>P<Subscript>2</Subscript>W<Subscript>18</Subscript>O<Subscript>62</Subscript>: A green and reusable catalyst for the synthesis of 3,3-diaryloxindole derivatives in water

An efficient and improved procedure for the synthesis of oxindoles derivatives is developed via the electrophilic substitution reaction of indoles with various isatins in the presence of a Wells–Dawson tungsten heteropolyacid in water. Correspondence: Yaghoub Sarrafi, Department of Chemistry, University of Mazandaran, Babolsar, Iran.     

An Amphiphilic Resin‐dispersion of Nanoparticles of Platinum (ARP‐Pt): A Highly Active and Recyclable Catalyst for the Aerobic Oxidation of a Variety of Alcohols in Water

Please recycle! An amphiphilic polystyrene‐poly(ethylene glycol) resin‐dispersion of nanoparticles of platinum (ARP‐Pt) is developed, with the nanoparticles exhibiting a narrow size distribution throughout the resin. ARP‐Pt offers a sustainable chemistry alternative as a useful and readily recyclable catalyst for the aerobic oxidation of a wide variety of alcohols.

     

The circular chemistry conceptual framework: A way forward to sustainability in industry 4.0

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Three‐Component Reaction of an Isocyanide and a Dialkyl Acetylenedicarboxylate with a Phenacyl Halide in the Presence of Water: An Efficient Method for the One‐Pot Synthesis of γ‐Iminolactone Derivatives

The zwitterion, formed from the reaction of an alkyl isocyanide and a dialkyl acetylenedicarboxylate, reacts with phenacyl halides in H₂O to produce γ‐iminolactone derivatives in high yields. H₂O helps to avoid the use of highly toxic and environmentally unfavorable solvents for this conversion.