Chemical Product Design Research Articles

GREEN CHEMISTRY EDUCATION

Green chemistry can also be referred to as sustainable chemistry and it is the design of chemical products and processes aimed at less or less the use of hazardous substances. It's about lessening the destructive consequences on the environment and the earth's sustainability (Wale et al., 2023; Mane et al., 2023). This accommodates many principles that outline how to design safer chemical reactions as well as technology and the use of green chemicals (De, 2023; Rathi et al., 2023). Such principles include the elimination or reduction of generation, using renewable raw materials, and the production of safer substances and materials to decrease harm to human health and the environment, according to Nithya and Sathish (2023). Thus, green chemistry's goal is to bring radical changes in industries researching for effective and eco-friendly strategies for the synthesis of materials, including nanomaterials, through employing cost-efficiency and biocompatibility with the help of earth's resources (De, 2023).

Subcellular effects of imidazolium-based ionic liquids with varying anions on the marine bivalve Mytilus galloprovincialis

Green Chemistry involves applying a set of principles aimed at minimizing the use of hazardous substances in the design, production, and application of chemical products. In recent decades, Ionic Liquids (ILs) have emerged as more environmentally friendly substitutes for traditional organic solvents. This preference is primarily due to their low vapor pressure, which results in minimal atmospheric pollution and enhanced industrial safety. However, existing literature highlights the toxicity of ILs towards aquatic invertebrates. Consequently, this study points to assess the biochemical effects of a selection of ILs through an in vitro approach. Specifically, digestive gland and gill cellular fractions (S9) of the marine bivalve Mytilus galloprovincialis were exposed to varying concentrations (0.05–2 μM) of three ILs featuring identical cations but different anions. The ILs tested were 1-ethyl-3-methylimidazolium octanoate ([EMIM][Oct]), 1-ethyl-3-methylimidazolium acetate ([EMIM][OAc]), and 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIM][EtSO4]). The results indicate that [EMIM][Oct] induces higher toxicity in both S9 tissues, highlighting a strong effect of the anion. Overall, antioxidant and biotransformation defenses were significantly altered for all three ILs assessed. While acetylcholinesterase activity was significantly inhibited of about half of control activity, indicating neurotoxic damage as part of the toxicity mode of action of these ILs, neither lipid peroxidation nor alterations to DNA integrity were observed (≥100 %). This study supports the use of in vitro techniques as important tools capable of generating reliable ecotoxicological data, which can be further considered as a screening before in vivo testing and used for in silico modeling.

Synthesis of Triphenyl Imidazole by Green chemistry approach

Synthesis of 2,3,5- Triphenyl imidazole is carried out by conventional method/ traditional method as well as green chemistry in the present study. Green chemistry is also known as micro-wave assisted synthesis. Green chemistry is the design of chemical products and process that eliminates the use and generation of hazardous substances. Using green solvent, like water, synthesis of biologically active moiety with high percentage yield as well as purity. The Percentage yield of 2,3,5- Triphenyl imidazole obtained by Green Chemistry Approach is 90.90% whereas Conventional/Traditional method produces only 69.60% of 2,3,5- Triphenyl imidazole constant concentration of all organic reagents. Hence, we concluded that green chemistry approach is environment friendly.

Magnetite nanoparticles (Fe3O4 NPs) performed by the co-precipitation and green synthesis processes

Abstract The design of chemical processes and products with a low use of hazardous substances is known as “green chemistry.” The method of producing nanoparticles (NPs) significantly affects their size and characteristics. Currently, there are two primary methods utilized for synthesizing NPs, known as the bottom-up and top-down approaches. To keep the prices of nanotechnology-based products, the green method employs plant metabolites as reducing agents. Two types of magnetite NPs (Fe3O4 NPs) were synthetized and characterized being denominated NPs1 synthetized by the co-precipitation method and NPs2 synthetized using the green synthesis process. It was found that the Fe3O4 NPs1 has a quasi-spherical morphology with a size of 43 nm, while the Fe3O4 NPs2 has a size of 6 nm.

Chemical space deconstruction-based dynamic model ensemble architecture for molecular property prediction

Green solvents, catalysts, functional materials, drugs, and other chemical products now have a quick engine for design thanks to machine learning (ML) based prediction of molecular properties. However, the accuracy and stability of ML-based models can be impeded by poor data quality, which is rarely studied in chemical product discovery and design. Inspired by the dynamic ensemble selection (DES), an improved DES based on chemical space deconstruction is proposed in this work to accommodate the prediction task of molecular properties. We innovatively developed a chemical space representation and deconstruction model based on a self-organizing mapping (SOM) neural network, facilitating the rapid implementation of the improved DES on molecular samples. Consequently, a novel dynamic model ensemble architecture (SOM-DES) is proposed as a model enhancement technology to build a more accurate and stable ensemble model, aiming to improve the predictive performance on the chemical subspace within poor-quality data. To achieve the architecture, a supervised dimensionality reduction algorithm has been improved to enhance the deep mining of molecular feature information for DES optimization. Additionally, a novel resampling strategy based on the combination of the geometric synthetic minority oversampling technique (G-SMOTE) algorithm and chemical space deconstruction, as a data augmentation technology, has been proposed for mitigating the disadvantage of unbalanced data during DES training. The prediction task for enthalpy of formation of the ideal gas is applied as a case study to demonstrate the superiority of the proposed SOM-DES. The results indicate that the proposed SOM-DES (R2 = 0.9731, RMSE = 55.4639) outperforms the traditional static ensemble strategy (SES, R2 = 0.9552, RMSE = 71.5045) in terms of global chemical spatial precision. More importantly, for chemical subspaces that are difficult to predict due to low data quality, SOM-DES shows a significant reduction in prediction errors compared to SES.

Biodegradable and 3D printable lysine functionalized polycaprolactone scaffolds for tissue engineering applications

Tissue engineering (TE) has sparked interest in creating scaffolds with customizable properties and functional bioactive sites. However, due to limitations in medical practices and manufacturing technologies, it is challenging to replicate complex porous frameworks with appropriate architectures and bioactivity in vitro. To address these challenges, herein, we present a green approach that involves the amino acid (l-lysine) initiated polymerization of ɛ-caprolactone (CL) to produce modified polycaprolactone (PCL) with favorable active sites for TE applications. Further, to better understand the effect of morphology and porosity on cell attachment and proliferation, scaffolds of different geometries with uniform and interconnected pores are designed and fabricated, and their properties are evaluated in comparison with commercial PCL. The scaffold morphology and complex internal micro-architecture are imaged by micro-computed tomography (micro-CT), revealing pore size in the range of ~300–900 μm and porosity ranging from 30 to 70 %, while based on the geometry of scaffolds the compressive strength varied from 143 ± 19 to 214 ± 10 MPa. Additionally, the degradation profiles of fabricated scaffolds are found to be influenced by both the chemical nature and product design, where Lys-PCL-based scaffolds with better porosity and lower crystallinity degraded faster than commercial PCL scaffolds. According to in vitro studies, Lys-PCL scaffolds have produced an environment that is better for cell adhesion and proliferation. Moreover, the scaffold design affects the way cells interact; Lys-PCL with zigzag geometry has demonstrated superior in vitro vitality (>90 %) and proliferation in comparison to other designs. This study emphasizes the importance of enhancing bioactivity while meeting morphology and porosity requirements in the design of scaffolds for tissue engineering applications.

The green chemistry paradigm in modern organic synthesis

After the appearance of the green chemistry concept, which was introduced in the chemistry vocabulary in the early 1990s, its main statements have been continuously developed and modified. Currently, there are 10–12 cornerstones that should form the basis for an ideal chemical process. This review analyzes the accumulated experience and achievements towards the design of chemical products and processes that reduce or eliminate the use or generation of hazardous substances. The review presents the views of leading Russian scientists specializing in various fields of this subject, including homogeneous and heterogeneous catalysis, fine and basic organic synthesis, electrochemistry, polymer chemistry, chemistry based on bio-renewable feedstocks and chemistry of energetic compounds and materials. A new approach to the quantitative evaluation of the environmental friendliness of processes developed by Russian authors is described. <br> The bibliography includes 1761.

Review on Green Chemistry

The use of toxic, poisonous, hazardous, and bio-accumulative chemical substances is reduced or eliminated in green chemistry, which involves the design of chemical processes and products. It is a fresh take on scientifically based environmental protection and is essential to preventing climate change, acid rain, and global warming. Its basic tenet increases efficacy, selectivity, and minimises waste creation, making it a crucial instrument in the fight against pollution.
 Keywords: Introduction, Definition, History, Principle, Industrial Interest, In Education, Advantages, Disadvantages, Conclusion.

Green Synthesis and Theoretical Study of New Azepinodiazepine Derivatives with Biological Activity: Application of Fe3O4/ZnO@MWCNT

In this study, we synthesized azepinodiazepine derivatives in high yields using multicomponent reactions of isatins, activated acetylenic compounds, alkyl bromides, methyl aziridine and ammonium acetate in the presence of Fe3O4/ZnO@MWCNT as a high-performance catalyst and teiethyl amine in water at room temperature. The Fe3O4/ZnO@MWCNT synthesizes using Petasites hybridus rhizome water extract as a green media and moderate base. Also, the catalytic activity of the green synthesized Fe3O4/ZnO@MWCNT MNCs was evaluated in the reduction of organic pollutants such as 4-nitrophenol (4-NP) in water at mild conditions. The results indicated that the biosynthesized NCs have very high and effective catalytic activity for organic pollutants within a few seconds. Investigation of the antioxidant ability of synthesized compounds using radical trapping of diphenyl-picrylhydrazine (DPPH) and ferric reduction power experiment is another purpose of this research. Also, the antimicrobial activity of some synthesized compounds was proved by employing the disk diffusion test on Gram-positive and Gram-negative bacteria. Also, to better understanding reaction mechanism density functional theory (DFT) based quantum chemical methods have been applied. This procedure has some benefits such as short reaction time, products with excellent yields, simple catalyst and product separation. Highlights Green chemistry is the use of a set of principles to reduce or eliminate the use or generation of unsafe materials in the design, fabrication and applications of chemical products. Among solvents, water is a green solvents and very suitable for performing organic reaction. The present procedure avoids the use of toxic solvent. Some representatives of this class of azaheterocycles are known as antiviral agents, glycosidase inhibitors, anticancer agents or antidiabetics. Therefore, in view of their medicinal relevance, an increasing number of synthetic methods have been described in recent years for the construction of highly substituted azepine derivatives.

Choline chloride-based deep eutectic solvent as an inhibitor of metalloproteases (collagenase and elastase) in cosmetic formulation.

Green chemistry and engineering are potential alternatives for achieving higher sustainability and lower generation of hazardous compounds in chemical product design, production, and use. Deep Eutectic Solvents (DES) are characterized as green solvents and have become increasingly attractive due to their characteristic design solvents. In this work, two DES (choline chloride (ChCl)/glycerol and ChCl/Urea), aqueous solutions of the DES-forming components, and green tea extracts obtained with DES were used as anti-ageing active in cosmetic products using in vitro tests to inhibit extracellular matrix metalloproteases (such as collagenase and elastase). Finally, the stability of the formulations with DES as a cosmetic active was also evaluated. The results showed that DES based on ChCl/Urea and ChCl/glycerol exhibited remarkable inhibition values of collagenase (91.1 and 92.7%, respectively) and elastase (49.8 and 45.7%, respectively). However, pure urea displayed better inhibition values (66%) for elastase, possibly due to its direct contribution to intramolecular hydrogen bonds. ChCl/glycerol showed remarkable stability in the average cube diameter values, which may indicate no change in the conformation of the micellar structure of the cosmetic formulation. Moreover, the formulation containing this DES remained stable at room temperature. Given the remarkable results, DES can be applied in cosmetic products for anti-ageing purposes.

PHOSAGRO / UNESCO / IUPAC Partnership In Green Chemistry for Life

Abstract Green chemistry has become a focus for cutting-edge research into sustainable technologies. These technologies may reduce or even eliminate the production and use of hazardous substances in mining and in the design, manufacture and application of chemical products, and may also lead to energy savings, a better environment and improved human health.

Fe3O4/ZnO@MWCNT Promoted Green Synthesis of biological Active of New Azepinooxazepine Derivatives: Combination of Experimental and Theoretical Study

In this study, we synthesized azepinooxazepine derivatives in high yields using multicomponent reactions of aniline, diethyl carbonate, alkyl bromides, activated acetylenic compounds, methyl aziridine and Fe3O4/ZnO@MWCNT as a high performance catalyst and teiethyl amine in water at room temperature. The catalytic activity of the green synthesized Fe3O4/ZnO@MWCNT MNCs was evaluated in the reduction of organic pollutants such as 4-nitrophenol (4-NP) in water at mild conditions. The results indicated that the biosynthesized NCs have very high and effective catalytic activity for organic pollutants within few seconds. Investigation of antioxidant ability of synthesized compounds using radical trapping of DPPH and ferric reduction power experiment is another purpose in this research. Also, the antimicrobial activity of some synthesized compounds proved by employing the disk diffusion test on Gram-positive and Gram-negative bacteria. Also, density functional theory (DFT) based quantum chemical methods have been applied for better understanding reaction mechanism. Highlights Green chemistry is the use of a set of principles to reduce or eliminate the use or generation of unsafe materials in the design, fabrication and applications of chemical products. Among solvents, water is a green solvents and very suitable for performing organic reaction. The present procedure avoids the use of toxic solvent. Some representatives of this class of azaheterocycles are known as antiviral agents, glycosidase inhibitors, anticancer agents or antidiabetics. Therefore, in view of their medicinal relevance, an increasing number of synthetic methods have been described in recent years for the construction of highly substituted azepine derivatives.

Group contribution-based property modeling for chemical product design: A perspective in the AI era

We provide a perspective of the challenges and opportunities for the group contribution approach for property prediction modeling with respect to their use in the design of chemical-based products in the modern era of artificial intelligence. In particular, we discuss issues related to the correct formulation of the product design problem, representation of molecular structures for property prediction as well as generation of product candidates, regression of property model parameters, and the integration of property related data and models with product design methods and tools using several conceptual examples. The need for developing appropriate hybrid AI models is described and recommendations for future work are presented.

A Review on Artificial Intelligence Enabled Design, Synthesis, and Process Optimization of Chemical Products for Industry 4.0

With the development of Industry 4.0, artificial intelligence (AI) is gaining increasing attention for its performance in solving particularly complex problems in industrial chemistry and chemical engineering. Therefore, this review provides an overview of the application of AI techniques, in particular machine learning, in chemical design, synthesis, and process optimization over the past years. In this review, the focus is on the application of AI for structure-function relationship analysis, synthetic route planning, and automated synthesis. Finally, we discuss the challenges and future of AI in making chemical products.

Towards a Knowledge Base to Support the Management of the Design Process of Formulated Products

The design of new consumer chemical products is a complex task at different levels. In addition to the technical challenges of the formulation, design teams should also consider the requirements of the organization where the design is performed. The objective of this article is to present a knowledge base to support decision-making for the design of formulated products, considering the organizational dimension. For this, data were collected during ten semi-structured in-depth interviews with industrial experts who are also decisional actors in the design process. From the collected data, design recommendations were identified and analyzed. These recommendations are statements which can be used by organizations to evaluate, understand, improve, or create their own design methodologies considering their context and resources. Subsequently, the extracted recommendations were analyzed according to three types of criteria: the stages of the design process, the involved actors, and the organizational context. As a result, a knowledge base containing systematically organized recommendations that have led to the development of successful products is presented. Finally, the multiple uses of the knowledge base are shown with theoretical examples and the knowledge base is applied to analyze the design process of a real organization: in a small and medium-sized enterprise (SME) in the cosmetic sector.

Facile Synthesis and Biological Activity Investigation of New Spiropyridoindole Derivatives via Multicomponent Reactions of Acetylisatin

The Petasites hybridus rhizome water extract was used as green media for the preparation of the Ag/Fe3O4/CdO@MWCNTs magnetic nanocomposites and its activity was evaluated by using in the one-pot multi-component reaction of 1-acetylisatin, secondary amines, vinilidene Melderum’s acid, primary alcohols, malononitrile and isothiocyanate in aqueous media at room temperature for the production of novel derivatives of spiropyridoindole in excellent yields. Moreover, the reduction of organic pollutants such 4-nitrophenol (4-NP) was performed by synthesized Ag/Fe3O4/CdO@MWCNTs in water at room temperature. The outcomes showed this catalyst decreased organic pollutants in a few seconds. The synthesized spiropyridoindole has NH2 functional group that has acidic hydrogen and show high antioxidant activity. These synthesized compounds also displayed antimicrobial activity by using the disk diffusion procedure and two Gram-positive and Gram-negative bacteria. The employed process for production of spiropyridoindole has some benefits such as short time of reactions, excellent efficiency of product, easy separation of catalyst and products. Highlights Green chemistry is the use of a set of principles to reduce or eliminate the use or generation of unsafe materials in the design, fabrication, and applications of chemical products. Among solvents, water is a green solvent and very suitable for performing the organic reaction. The present procedure avoids the use of toxic solvents. In medicinal chemistry, the heterocyclic compounds have a well-known subject due to having a wide area of biological activities of these compounds. Therefore these compounds are very important and for the synthesis of these compounds existed many procedures.

Automatic creation of molecular substructures for accurate estimation of pure component properties using connectivity matrices

Estimation of pure component physiochemical properties has received much attention in the last decades as they serve as the basis for design of chemical products and processes. In this work, we propose a connectivity matrix-based framework coupled with machine learning for automatic creation of molecular features used to accurately estimate pure component properties. The concept of connectivity matrix is employed to represent a molecule structure. An extraction strategy is proposed to extract a plethora of submatrices (or molecular structural fragments) with each representing the environment of an atom/bond automatically and systematically from this connectivity matrix. This extraction does not cause any loss of molecular information. The submatrices are then transferred into molecular features based on matrix eigenvalues. Frequency and Pearson correlation analysis are used to extract key features, which are further reduced using principal component analysis. Machine-learning methods such as the artificial neural network (ANN) and Gaussian process regression (GPR) are used to develop prediction models, respectively. The capability and advantages of the proposed framework in comparison to existing methods are illustrated through estimation of normal boiling point of pure compounds.

Jellyapic

This work consists of developing a strawberry plant-based product, an anti-glycemic gelatin. The selected product is a vegan origin gelatin containing sinapic acid, extracted from the strawberry leaves. A Chemical Product Design (CPD) approach was used to satisfy the customers' needs with a new product. The main purpose of this gelatin is to value the strawberry leaves' wide variety of health properties, mainly its anti-glycemic property. After the definition of the production process, it was concluded that using the total amount of about 133 tons of dry strawberry leaves available per year in Portugal, it was possible to produce up to 26 million gelatin packets yearly. Finally, an economic analysis was performed to evaluate the product viability, resulting in profits from product sales from the third year forward. The net present value (NPV) and the internal rate of return (IRR) were also calculated, resulting in about 15 million euros and 30 %, respectively.

Design Process and Economic Evaluation of an Innovative Healing Plaster in Gel made from Eucalyptus Globulus Essential Oil

The main goal of this work was to design a new product containing an active ingredient of the Eucalyptus Globulus tree - its essential oil. This work was divided into four steps: analysis of the raw material, chemical product design (needs, ideas, and product selection), manufacture, and economic analysis. After investigating the potential of all the ideas, the product selected was a plaster in gel, named Eucatrigel, with triple action: it protects the wound, accelerates the healing (due to the essential oil addition), and waterproofs the region. In the manufacturing step, it was defined the mass percentage of the essential oil in the gel as 0.5 %. The formula of the gel was based on a patent (US8563604B2) owned by Bausch Health Companies. A business case was set for the economic evaluation of this product; in this case, considering an initial investment of 681 k€, the expected payback period is four years, and the internal rate of return is 35 %.

Antibacterial Finishing of Cotton Bed Sheets using Olive Leaves Extract

The main goal of this project consisted of the conceptualization and development of a product related to the olive tree chemical features to monetize the wastes of the olive fruit exploitation. The most abundant by-product of the olive fruit harvest is the olive leaves, used as the raw material in this project. By following the steps of Chemical Product Design, it was decided to pursue the idea of creating antibacterial cotton bed sheets impregnated with olive leaves extract, mainly composed of oleuropein. The production process includes a pre-treatment of the olive leaves, oleuropein extraction, and supercritical impregnation. The estimated amount of leaves required is 39 g/m2 of cotton, considering a cotton fabric with 115 GSM.