Safe-and-Sustainable-by-Design and Digital Innovation Convergence for Pollution Mitigation: A Transformative Framework for Next-Generation Green Chemistry and Circular Materials Policy
DOI:
https://doi.org/10.64229/ewv1hy28Keywords:
Green chemistry, Safe-and-Sustainable-by-Design, Digital toxicity prediction, Sustainable catalysis, Circular economyAbstract
This review highlights the emerging convergence of artificial intelligence (AI), green chemistry, and Safe-and-Sustainable-by-Design (SSbD) principles as a strategic pathway for reducing pollution and accelerating circular manufacturing. By embedding sustainability attributes including safety, degradability, and material circularity at the earliest stages of molecular and process design, industries can shift from reactive environmental control to proactive risk prevention. AI-based predictive tools such as quantitative structure-activity relationship (QSAR) modeling, reaction optimization algorithms, and life-cycle decision systems are already improving hazard identification, solvent substitution, and waste minimization. Despite these advances, critical gaps remain. Scalable low-carbon catalytic systems are constrained by resource limitations and kinetic inefficiencies, while the absence of standardized SSbD indicators and interoperable digital infrastructures hinders cross-sector comparability. Moreover, limited integration of AI-derived toxicity predictions with techno-economic and life-cycle assessments (LCA) introduces uncertainty in regulatory translation. To address these challenges, future research should prioritize bioinspired catalysts, quantifiable degradation metrics, and AI-LCA hybrid models that couple circularity with safety by design. Strengthening ethical AI governance, transparent data practices, and global collaboration particularly in developing economies will be essential to ensure equitable and responsible technological adoption. Collectively, these advancements position the AI-SSbD-green chemistry nexus as a constructive and tangible route toward evidence-based, regenerative, and resilient industrial ecosystems.
References
[1]Usman G, Mashood AA, Aliyu A, Adamu KS, Salisu A, Abdullahi AK, et al. Effects of environmental pollution on wildlife and human health and novel mitigation strategies. World Journal of Advanced Research and Reviews, 2023, 9(2), 1239-1251. DOI: 10.30574/wjarr.2023.19.2.1644
[2]Zhu Q, Li X, Song F. Emerging contaminants in natural and engineered water environments: environmental behavior, ecological effects and control strategies. Water, 2025, 17(9), 1329. DOI: 10.3390/w17091329
[3]Akhanova TR, Lyubchenko NP, Sarmurzina RG, Karabalin US, Muhr H, Boiko GI. Complex restoration of oil-contaminated soils with new organomineral reagents. Water, Air, & Soil Pollution, 2023, 234(11), 686.1. DOI: 10.1007/s11270-023-06689-8
[4]Pampararo G, Sartoretti E, Traoré AS, Ersen O, Novara C, Bensaid S, et al. Spray-made porous CuO-CeO2 microspheres rival precious metal catalysts for the low-temperature oxidation of air pollutants. Journal of Environmental Chemical Engineering, 2025, 116753. DOI: 10.1016/j.jece.2025.116753
[5]Cheng HN. Use of green chemistry for process development and improvement. Green Chemistry: Research and Connections to Climate Change. 2023, 10, 6000. DOI: 10.1515/9783110745658-001
[6]Abidi M, Assadi AA, Aouida S, Tahraoui H, Khezami L, Zhang J, et al. Photocatalytic activity of Cu2O-Loaded TiO2 heterojunction composites for the simultaneous removal of organic pollutants and bacteria in indoor air. Catalysts, 2025, 15(4), 360. DOI: 10.3390/catal15040360
[7]Ruiz-Mercado GJ. Designing a safer circular economy of chemicals. Clean Technologies and Environmental Policy, 2024, 26(8), 2415-2417. DOI: 10.1007/s10098-024-02982-0
[8]Adam AB, Dwanga DM, Kingsley E, Chinedu MYA, Aminu A, Joseph AM. The interception of organic chemistry and agriculture: A review of new method sustainable crop production. Romanian Journal of Ecology & Environmental Chemistry, 2024, 6(2), 68-74. DOI: 10.21698/rjeec.2024.206
[9]Adesemowo AK, Abayomi-Alli A, Olabanjo OO, Odusami MO, Arogundade OT, Abioye TE. Harnessing the potentials of mobile phone for adoption and promotion of organic farming practices in Nigeria. In International Working Conference on Transfer and Diffusion of IT, 2020, (pp. 170-181). Cham: Springer International Publishing. DOI: 10.1007/978-3-030-64861-9_16
[10]Fantke P, Cinquemani C, Yaseneva P, De Mello J, Schwabe H, Ebeling B, et al. Transition to sustainable chemistry through digitalization. Chem, 2021, 7(11), 2866-2882. DOI: 10.1016/j.chempr.2021.09.012
[11]Gustavsson M, Käll S, Svedberg P, Inda-Diaz JS, Molander S, Coria J, et al. Transformers enable accurate prediction of acute and chronic chemical toxicity in aquatic organisms. Science Advances, 2024, 10(10), eadk6669. DOI: 10.1126/sciadv.adk6669
[12]Żądło-Dobrowolska A, Molga K, Kolodiazhna OO, Szymkuć S, Moskal M, Roszak R, et al. Computational synthesis design for controlled degradation and revalorization. Nature Synthesis, 2024, 3(5), 643-654. DOI: 10.1038/s44160-024-00497-6
[13]Braconi E. Bayesian optimization as a valuable tool for sustainable chemical reaction development. Nature Reviews Methods Primers, 2023, 3(1), 74. DOI: 10.1038/s43586-023-00266-3
[14]Slavov S, Beger RD. Quantitative structure-toxicity relationships in translational toxicology. Current Opinion in Toxicology, 2020, 23, 46-49. DOI: 10.1016/j.cotox.2020.04.002
[15]Gasser L, Schür C, Pérez‐Cruz F, Schirmer K, Baity‐Jesi M. Machine learning-based prediction of fish acute mortality: implementation, interpretation, and regulatory relevance. Environmental Science: Advances, 2024, 3(8), 1124-1138. DOI: 10.1039/d4va00072b
[16]Belfield SJ, Cronin M, Enoch SJ, Firman JW. Guidance for good practice in the application of machine learning in development of toxicological quantitative structure-activity relationships (QSARs). PLoS One, 2023, 18(5), e0282924. DOI: 10.1371/journal.pone.0282924
[17]Aldossary A, Campos‐Gonzalez‐Angulo JA, Pablo‐García S, Leong SX, Rajaonson EM, Thiede L, et al. In silico chemical experiments in the age of AI: From quantum chemistry to machine learning and back. Advanced Materials, 2024, 36(30), 2402369. DOI: 10.1002/adma.202402369
[18]Hartung T. Artificial intelligence as the new frontier in chemical risk assessment. Frontiers in Artificial Intelligence, 2023, 6, 1269932. DOI: 10.3389/frai.2023.1269932
[19]Morger A, Mathea M, Achenbach J, Wolf A, Buesen R, Schleifer K-J, et al. KnowTox: pipeline and case study for confident prediction of potential toxic effects of compounds in early phases of development. Journal of Cheminformatics, 2020, 12(1), 24. DOI: 10.1186/s13321-020-00422-x
[20]Setiya A, Jani V, Sonavane U, Joshi R. MolToxPred: Small molecule toxicity prediction using machine learning approach. RSC advances, 2024, 14(6), 4201-4220. DOI: 10.1039/d3ra07322j
[21]Suvarna M, Zou T, Chong SH, Ge Y, Martín AJ, Pérez-Ramírez J. Active learning streamlines development of high performance catalysts for higher alcohol synthesis. Nature Communications, 2024, 15(1), 5844. DOI: 10.1038/s41467-024-50215-1
[22]Pires JR, Souza VG, Fuciños P, Pastrana L, Fernando AL. Methodologies to assess the biodegradability of bio-based polymers__current knowledge and existing gaps. Polymers, 2022, 14(7), 1359. DOI: 10.3390/polym14071359
[23]Tantawi O, Joo W, Martin EE, Av-Ron SH, Bannister KY, Prather KL, et al. Designing for degradation: The importance of considering biotic and abiotic polymer degradation. Environmental Science: Processes & Impacts, 2025, 27(5), 1303-1316. DOI: 10.1039/d5em00079c
[24]Lara-Topete GO, Castanier-Rivas JD, Bahena-Osorio MF, Krause S, Larsen JR, Loge FJ, et al. Compounding one problem with another? A look at biodegradable microplastics. Science of the Total Environment, 2024, 944, 173735. DOI: 10.1016/j.scitotenv.2024.173735
[25]von Borries K, Holmquist H, Kosnik M, Beckwith KV, Jolliet O, Goodman JM, et al. Potential for machine learning to address data gaps in human toxicity and ecotoxicity characterization. Environmental Science & Technology, 2023, 57(46), 18259-18270. DOI: 10.1021/acs.est.3c05300
[26]Marathianos A, Liarou E, Hancox E, Grace JL, Lester DW, Haddleton DM. Dihydrolevoglucosenone (Cyrene™) as a bio-renewable solvent for Cu (0) wire-mediated reversible deactivation radical polymerization (RDRP) without external deoxygenation. Green Chemistry, 2020, 22(17), 5833-5837. DOI: 10.1039/D0GC02184A
[27]Sugiura S, Shintani Y, Higashi SL, Shibata A, Ikeda M. Dihydrolevoglucosenone (Cyrene) as a Biobased Green Alternative to Organic Solvents for the Preparation of Supramolecular Gels Consisting of Self-Assembling Dipeptide Derivatives. ACS Sustainable Chemistry & Engineering, 2024, 12(4), 1420-1426. DOI: 10.1021/acssuschemeng.3c05026
[28]Meng X, Pu Y, Li M, Ragauskas AJ. A biomass pretreatment using cellulose-derived solvent Cyrene. Green Chemistry, 2020, 22(9), 2862-2872. DOI: 10.1039/D0GC00661K
[29]Zacharopoulos I, Tao M, Theodoropoulos C. Experimental and computational study of a packed-bed bioreactor for the continuous production of succinic acid. Reaction Chemistry & Engineering, 2025. DOI: 10.1039/D4RE00280F
[30]Tran VG, Mishra S, Bhagwat SS, Shafaei S, Shen Y, Allen JL, et al. An end-to-end pipeline for succinic acid production at an industrially relevant scale using Issatchenkia orientalis. Nature Communications, 2023, 14(1), 6152. DOI: 10.1038/s41467-023-41616-9
[31]Read T, Chaléat C, Laycock B, Pratt S, Lant P, Chan CM. Lifetimes and mechanisms of biodegradation of polyhydroxyalkanoate (PHA) in estuarine and marine field environments. Marine Pollution Bulletin, 2024, 209, 117114. DOI: 10.1016/j.marpolbul.2024.117114
[32]Phosri S, Kunjiek T, Mukkhakang C, Suebthep S, Sinsup W, Phornsirigarn S, et al. Biodegradability of bioplastic blown film in a marine environment. Frontiers in Marine Science, 2022, 9, 917397. DOI: 10.3389/fmars.2022.917397
[33]Ibrahim G, Abdelbar A, Choudhury HA, Challiwala MS, Prakash A, Mondal K, et al. Experimental verification of low-pressure kinetics model for direct synthesis of dimethyl carbonate over CeO2 catalyst. Topics in Catalysis, 2025, 68(11), 1156-1170. DOI: 10.1007/s11244-024-02003-w
[34]Esmaeili-Chelan, E., Bahadori, F. Carbon dioxide utilization in propylene carbonate production process. Scientific Reports, 2024, 14(1), 14422. DOI: 10.1038/s41598-024-65115-z
[35]Ferrero P, San-Valero P, Gabaldón C, Martínez-Soria V, Penya-Roja JM. Anaerobic degradation of glycol ether-ethanol mixtures using EGSB and hybrid reactors: Performance comparison and ether cleavage pathway. Journal of Environmental Management, 2018, 213, 159-167. DOI: 10.1016/j.jenvman.2018.02.070
[36]Zhenova A, Pellis A, Milescu RA, McElroy CR, White RJ, Clark JH. Solvent applications of short-chain oxymethylene dimethyl ether oligomers. ACS Sustainable Chemistry & Engineering, 2019, 7(17), 14834-14840. DOI: 10.1021/acssuschemeng.9b02895
[37]Landwehr KR, Nabi MN, Rasul MG, Kicic A, Mullins BJ. Biodiesel exhaust toxicity with and without diethylene glycol dimethyl ether fuel additive in primary airway epithelial cells grown at the air-liquid interface. Environmental Science & Technology, 2022, 56(20), 14640-14648. DOI: 10.1021/acs.est.2c03806
[38]Yarahmadi H, Salamah SK, Kheimi M. Synthesis of an efficient MOF catalyst for the degradation of OPDs using TPA derived from PET waste bottles. Scientific Reports, 2023, 13(1), 19136. DOI: 10.1038/s41598-023-46635-6
[39]An S, Yoon SS, Lee MW. Self-healing structural materials. Polymers, 2021, 13(14), 2297. DOI: 10.3390/polym13142297
[40]Chen Z, Wang YF, Zeng J, Zhang Y, Zhang ZB, Zhang ZJ, et al. Chitosan/polyethyleneimine magnetic hydrogels for adsorption of heavy metal ions.Iranian Polymer Journal, 2022, 31(10), 1273-1282. DOI: 10.1007/s13726-022-01075-3
[41]Yuan X, Wu X, Xiong J, Yan B, Gao R, Liu S, et al. Hydrolase mimic via second coordination sphere engineering in metal-organic frameworks for environmental remediation. Nature Communications, 2023, 14(1), 5974. DOI: 10.1038/s41467-023-41716-6
[42]Osman AI, Ayati A, Krivoshapkin PV, Tanhaei B, Farghali M, Yap P, et al. Coordination-driven innovations in low-energy catalytic processes: Advancing sustainability in chemical production. Coordination Chemistry Reviews, 2024, 514, 215900. DOI: 10.1016/j.ccr.2024.215900
[43]Liu X, Naraginti S, Zhang F, Sathishkumar K, Saxena KK, Guo X. Unlocking the unique catalysts of CoTiO3/BiVO4@ MIL-Fe (53) for improving Cr (VI) reduction and tetracycline degradation. Carbon Neutrality, 2024, 3(1), 15. DOI: 10.1007/s43979-024-00092-w
[44]Mroz AM, Basford AR, Hastedt F, Jayasekera IS, Mosquera-Lois I, Sedgwick R, et al. Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry. Chemical Society Reviews, 2025. DOI: 10.1039/d5cs00146c
[45]Phothilangka P. Efficiency of low-cost adsorbent materials for hydrogen sulfide removal from biogas using a fixed bed adsorption column. Life Sciences and Environment Journal, 2025, 26(1), 63-79. DOI: 10.14456/lsej.2025.5
[46]Tichem TM, Wang Y, Gameli RB, Mbage B, Li B. Multicomponent adsorption of pollutants from wastewater using low-cost eco-friendly iron-modified rice husk biochar in the era of green chemistry. Sustainability, 2023, 15(23), 16348. DOI: 10.3390/su152316348
[47]Hu T, Gu H, Lam SS, Peng W, Li H, Yan L. Enhanced biochar as a game-changer in heavy metal and organic pollutant remediation. Engineered Science, 2025, 36, 1614. DOI: 10.30919/es1614
[48]Cairone S, Hasan SW, Choo KH, Lekkas DF, Fortunato L, Zorpas AA, et al. Revolutionizing wastewater treatment toward circular economy and carbon neutrality goals: Pioneering sustainable and efficient solutions for automation and advanced process control with smart and cutting-edge technologies. Journal of Water Process Engineering, 2024, 63, 105486. DOI: 10.1016/j.jwpe.2024.105486
[49]Rani A, Snyder SW, Kim H, Lei Z, Pan SY. Pathways to a net-zero-carbon water sector through energy-extracting wastewater technologies. NPJ Clean Water, 2022, 5(1), 49. DOI: 10.1038/s41545-022-00197-8
[50]Rogers L, Jensen KF. Continuous manufacturing-the Green Chemistry promise?. Green Chemistry, 2019, 21(13), 3481-3498. DOI: 10.1039/C9GC00773C
[51]Chen TY, Hsiao YW, Baker-Fales M, Cameli F, Dimitrakellis P, Vlachos DG. Microflow chemistry and its electrification for sustainable chemical manufacturing. Chemical Science, 2022, 13(36), 10644-10685. DOI: 10.1039/D2SC01684B
[52]Ember. Global Electricity Review 2025: 2024 in Review. Ember - Global Energy and Climate Data; 2025. Available at: https://ember-energy.org/latest-insights/global-electricity-review-2025/2024-in-review/ (accessed on 4 August 2025).
[53]Ding T, Ho GW. Using the sun to co-generate electricity and freshwater. Joule, 2021, 5(7), 1639-1641. DOI: 10.1016/j.joule.2021.06.021
[54]Ramos L. Greening sample preparation: New solvents, new sorbents. In The Royal Society of Chemistry eBooks. Royal Society of Chemistry, 2020, 114. DOI: 10.1039/9781788016148-00114
[55]Sudheshwar A, Apel C, Kümmerer K, Wang Z, Soeteman-Hernández LG, Valsami-Jones E, et al. Learning from Safe-by-Design for Safe-and-Sustainable-by-Design: Mapping the current landscape of Safe-by-Design reviews, case studies, and frameworks. Environment International, 2024, 183, 108305. DOI: 10.1016/j.envint.2023.108305
[56]Zhao X, Wang X, He J, Feng C, Jin X, Leung KM, et al. Time to strengthen the governance of new contaminants in the environment. Nature Communications, 2025, 16(1), 7775. DOI: 10.1038/s41467-025-63217-4
[57]Yan S, Lai X, Fan L, Wang T, Yao Y, Wang W. Integrating adsorption and in situ advanced oxidation for the treatment of organic wastewater by 3D carbon aerogel embedded with Fe-doped carbonitrides. Environmental Science and Pollution Research, 2023, 30(1), 1386-1398. DOI: 10.1007/s11356-022-22275-7
[58]Ehlers MH, El Benni N, Douziech M. Implementing responsible research and innovation and sustainability assessment in research projects: A framework and application. Research Policy, 2025, 54(2), 105164. DOI: 10.1016/j.respol.2024.105164
[59]Soeteman-Hernández LG, Apel C, Nowack B, Sudheshwar A, Som C, Huttunen-Saarivirta E, et al. The safe-and-sustainable-by-design concept: innovating towards a more sustainable future. Environmental Sustainability, 2024, 7, 363-368. DOI: 10.1007/s42398-024-00324-w
[60]Elisabetta A, Irantzu GA, Giulio B, Lucia M, Tosches D, Kirsten R, et al. Safe and Sustainable by Design chemicals and materials-Methodological Guidance. 2024. DOI: 10.2760/28450
[61]Reins L, Wijns J. The “Safe and Sustainable by Design” concept-a regulatory approach for a more sustainable circular economy in the European Union?. European Journal of Risk Regulation, 2025, 16(1), 96-113. DOI: 10.1017/err.2024.29
[62]Escribà-Gelonch M, Liang S, van Schalkwyk P, Fisk I, Long NV, Hessel V. Digital twins in agriculture: orchestration and applications. Journal of Agricultural and Food Chemistry, 2024, 72(19), 10737-10752. DOI: 10.1021/acs.jafc.4c01934
[63]Bjørnbet MM, Vildåsen SS. Life cycle assessment to ensure sustainability of circular business models in manufacturing. Sustainability, 2021, 13(19), 11014. DOI: 10.3390/su131911014
[64]Holden NM, Neill AM, Stout JC, O’Brien D, Morris MA. Biocircularity: a framework to define sustainable, circular bioeconomy. Circular Economy and Sustainability, 2023,3(1), 77-91. DOI: 10.1007/s43615-022-00180-y
[65]Garcia-Saravia Ortiz-de-Montellano C, Samani P, van der Meer Y. How can the circular economy support the advancement of the Sustainable Development Goals (SDGs)? A comprehensive analysis. Sustainable Production and Consumption, 2023, 40, 352-362. DOI: 10.1016/j.spc.2023.07.003
[66]Tijanić L, Kersan-Škabić I. Tracking the Green Transition in the European Union Within the Framework of EU Cohesion Policy: Current Results and Future Paths. Economies, 2025, 13(2), 37. DOI: 10.3390/economies13020037
[67]Wilkinson MD, Dumontier M, Aalbersberg IJ, Appleton G, Axton M, Baak A, et al. The FAIR Guiding Principles for scientific data management and stewardship. Scientific Data, 2016, 3(1), 1-9. DOI: 10.1038/sdata.2016.18
[68]Ciot MG. Implementation perspectives for the european green deal in central and eastern europe. Sustainability, 2022, 14(7), 3947. DOI: 10.3390/su14073947
[69]Laddha PR, Sitaphale GR, Charhate KB, Tathe PR. Green chemistry in pharmaceutical synthesis: Sustainable strategies for drug production. International Journal of Advanced Research in Science Communication and Technology, 2024, 4(2), 323-330. DOI: 10.48175/ijarsct-19854
[70]Ibrahim RL, Al-Mulali U, Solarin SA, Ajide KB, Al-Faryan MA, Mohammed A. Probing environmental sustainability pathways in G7 economies: the role of energy transition, technological innovation, and demographic mobility. Environmental Science and Pollution Research, 2023, 30(30), 75694-75719. DOI: 10.1007/s11356-023-27472-6
[71]Fatima N, Xuhua H, Alnafisah H, Akhtar MR. Synergy for climate actions in G7 countries: Unraveling the role of environmental policy stringency between technological innovation and CO2 emission interplay with DOLS, FMOLS and MMQR approaches. Energy Reports, 2024, 12, 1344-1359. DOI: 10.1016/j.egyr.2024.07.035
[72]Romero-Martínez D, Parra-Saldivar R, Trujillo-Roldán MA, Valdez-Cruz NA. Emerging contaminants and their possible bioremediation through bacterial laccases. In Bacterial Laccases, 2024, 141-172. DOI: 10.1016/b978-0-323-91889-3.00008-x
[73]Kurul F, Doruk B, Topkaya SN. Principles of green chemistry: Building a sustainable future. Discover Chemistry, 2025, 2(1), 68. DOI: 10.1007/s44371-025-00152-9
[74]Al-Shetwi AQ, Abidin IZ, Mahafzah KA, Hannan MA. Feasibility of future transition to 100% renewable energy: Recent progress, policies, challenges, and perspectives. Journal of Cleaner Production, 2024, 478, 143942. DOI: 10.1016/j.jclepro.2024.143942
Downloads
Published
Issue
Section
License
Copyright (c) 2025 Jabir Bala Mu’azu, Shittu Muhammad Abubakar (Author)
This work is licensed under a Creative Commons Attribution 4.0 International License.
