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Deliverables

Results from Mistra SafeChem, such as scientific publications, reports, theses, and annual reports are published here. We have also compiled all recordings from seminars and conferences.

Click on the green bar to see the deliverables in each category.

Work package 3: Hazard and risk screening – early warning and proactivity

Andersson, M., Norinder, U., Chavan, S., & Cotgreave, I. In Silico Prediction of Eye Irritation Using Hansen Solubility Parameters and Predicted pKa Values. External link, opens in new window. Alternatives to Laboratory Animals, 0(0), 02611929231175676.

Carlsson, J., Åström, T., Östman, C., & Nilsson, U. (2023). Solvent-free automated thermal desorption-gas chromatography/mass spectrometry for direct screening of hazardous compounds in consumer textiles. External link, opens in new window. Analytical and Bioanalytical Chemistry, 415(19), 4675-4687.

Erik Ylipää, Swapnil Chavan, Maria Bånkestad, Johan Broberg, Björn Glinghammar, Ulf Norinder, Ian Cotgreave (2023). hERG-toxicity prediction using traditional machine learning and advanced deep learning techniques. External link, opens in new window. Current Research in Toxicology, Volume 5, 2023, 100121.

Norinder U. (2023) Traditional Machine and Deep Learning for Predicting Toxicity Endpoints External link, opens in new window.. Molecules. 28(1):217.

Pierozan, P., Kosnik, M., & Karlsson, O. (2023). High-content analysis shows synergistic effects of low perfluorooctanoic acid (PFOS) and perfluorooctane sulfonic acid (PFOA) mixture concentrations on human breast epithelial cell carcinogenesis. External link, opens in new window. Environment International, 172, 107746.


Work package 4: Design and management of chemicals, materials and processes

Bermejo-López, A., Kong, W.-J., Tortajada, P. J., Posevins, D., Martín-Matute, B., & Bäckvall, J.-E.
Iron-Catalyzed Borylation of Propargylic Acetates for the Synthesis of Multisubstituted Allenylboronates. Opens in new window. Chemistry 29(3): e202203130.

Lindenbeck, L., Beele, B. B., Morsali, M., Budnyk, S., Frauscher M., Chen, J., Sipponen, M. H., Slabon, A., Rodrigues, B. V. M. (2023). MoS2 nanoflower-decorated lignin nanoparticles for superior lubricant properties External link, opens in new window.. Nanoscale.

Lopez-Lorenzo, X, Asem, H., Stamm, A., Subramaniyan, S., Hakkarainen, M., Syrén P.-O. (2023). Whole-cell Mediated Carboxylation of 2-Furoic Acid Towards the Production of Renewable Platform Chemicals and Biomaterials. External link, opens in new window. ChemCatChem. e202201483

Marson, A., Samec, J. S. M., Manzardo, A. (2023). Consequential life cycle assessment of kraft lignin recovery with chemical recycling. External link, opens in new window. Science of The Total Environment, 882, 163660

Ruiz-Caldas, M.-X., Apostolopoulou-Kalkavoura, V., Hellström, A.-K., Hildenbrand, J., Larsson, M., Jaworski, A., Samec, J. S. M., Lahtinen, P., Tammelin, T., Mathew A. P. (2023). Citrated cellulose nanocrystals from post-consumer cotton textiles. External link, opens in new window. J. Mater. Chem. A, 11, 6854

Saavedra, B., Bermejo-López, A., Raeder, :, Martín-Matute, B. (2023). Selective quantitative N-functionalization of unprotected α-amino acids using NHC-Ir(III) catalyst. External link, opens in new window. STAR Protocols, 4(2), 102147

Witthayolankowit, K., Marson, A., Reddy Baddigam, K., Lebedeva, D., Shaikh, M., Kane, A., . . . Samec, J. S. M. (2023). Valorization of beetle infected spruce to produce textile fibers and biofuels: Environmental sustainability evaluated by life cycle assessment. External link, opens in new window. Chemical Engineering Journal, 470, 144179.

 

Work package 5: Life cycle assessment and management

Emara, Y., Jolliet, O., Finkbeiner, M., Heß, S., Kosnik, M., Siegert, M.-W., & Fantke, P. (2023). Comparative selective pressure potential of antibiotics in the environment. External link, opens in new window. Environmental pollution, 318, 120873.

Owsianiak, M., M. Z. Hauschild, L. Posthuma, E. Saouter, M. G. Vijver, T. Backhaus, M. Douziech, T. Schlekat and P. Fantke (2023). Ecotoxicity characterization of chemicals: Global recommendations and implementation in USEtox. External link, opens in new window. Chemosphere 310: 136807.

von Borries, K., Holmquist, H., Kosnik, M., Beckwith, K. V., Jolliet, O., Goodman, J. M., & Fantke, P. (2023). Potential for Machine Learning to Address Data Gaps in Human Toxicity and Ecotoxicity Characterization. External link, opens in new window. Environmental Science & Technology.

Work package 3: Hazard and risk screening – early warning and proactivity

Carlsson, J., Astrom, T., Ostman, C., & Nilsson, U. (2022). Disperse azo dyes, arylamines and halogenated dinitrobenzene compounds in synthetic garments on the Swedish market External link, opens in new window.. Contact Dermatitis.

Carlsson, J., Iadaresta, F., Eklund, J., Avagyan, R., Östman, C., & Nilsson, U. (2022). Suspect and non-target screening of chemicals in clothing textiles by reversed-phase liquid chromatography/hybrid quadrupole-Orbitrap mass spectrometry External link, opens in new window.. Analytical and Bioanalytical Chemistry, 414(3), 1403-1413.
Read a Mistra SafeChem news article about this research.

Dracheva, E., Norinder, U., Rydén, P., Engelhardt, J., Weiss, J. M., Andersson, P. L. (2022). In Silico Identification of Potential Thyroid Hormone System Disruptors among Chemicals in Human Serum and Chemicals with a High Exposure Index External link, opens in new window.. Environmental Science & Technology.

Pierozan, P., Cattani, D., Karlsson, O. (2022) Tumorigenic activity of alternative per- and polyfluoroalkyl substances (PFAS): Mechanistic in vitro studies. External link, opens in new window. Science of The Total Environment.

Sapounidou, M., Norinder, U., Andersson P. L. (2022) Predicting Endocrine Disruption Using Conformal Prediction – A Prioritization Strategy to Identify Hazardous Chemicals with Confidence External link, opens in new window.. Chemical Research in Toxicology


Work package 4: Design and management of chemicals, materials and processes

Alves da Cruz, M.G., Gueret, R., Chen, J., Piątek, J., Sipponen, M., Frauscher, M., Budnyk, S., Rodrigues, B. V. M., Slabon, A. (2022). Electrochemical Depolymerization of Lignin in a Biomass-based Solvent. External link, opens in new window. ChemSusChem2022, e202200718.

Bermejo-López, A. Raeder, M., Martínez-Castro, E., Martín-Matute, B. (2022). Selective and quantitative functionalization of unprotected α-amino acids using a recyclable homogeneous catalyst. External link, opens in new window. Chem 2022, 8, 3302-3323.

Francesco, D. D., Rigo, D., Baddigam, K. R., Mathew, A., Hedin, N., Selva, M., Samec J. (2022) A new family of renewable thermosets: Kraft lignin polyadipates. External link, opens in new window. ChemSusChem.

Hueting, D. A., Vanga, S. R., Syrén, P.-O. (2022). Thermoadaptation in an Ancestral Diterpene Cyclase by Altered Loop Stability. External link, opens in new window. The Journal of Physical Chemistry B 126 (21), 3809-3821

Posevins, D., & Bäckvall, J.-E. (2022). Iron-catalyzed cross-couplings of propargylic substrates with Grignard reagents. External link, opens in new window. Journal of Organometallic Chemistry, 964, 122304.

Ruiz-Caldas, M.-X., Carlsson, J., Sadiktsis, I., Jaworski, A., Nilsson, U., Mathew, A. P. (2022) Cellulose Nanocrystals from Postconsumer Cotton and Blended Fabrics: A Study on Their Properties, Chemical Composition, and Process Efficiency. External link, opens in new window. ACS Sustainable Chemistry & Engineering 2022 10 (11), 3787-3798.

Valencia, M. S., Ruiz-Caldas, M.-X., Li, J., & Mathew, P. A. (2022). Cellulose nanocrystals (CNCs) derived from dyed and bleached cotton-based textile waste. External link, opens in new window. Current Applied Polymer Science, 5, 1-1.

Valiente, A., Martínez-Pardo, P., Kaur, G., Johansson, M. J., & Martín-Matute, B. (2022). Cover Feature: Electrochemical Proton Reduction over Nickel Foam for Z-Stereoselective Semihydrogenation/deuteration of Functionalized Alkynes External link, opens in new window. (ChemSusChem 1/2022). ChemSusChem, 15(1), e202102519.

Valiente, A., Martínez-Pardo, P., Kaur, G., Johansson, M. J., & Martín-Matute, B. (2022). Electrochemical Proton Reduction over Nickel Foam for Z-Stereoselective Semihydrogenation/deuteration of Functionalized Alkynes. External link, opens in new window. ChemSusChem, 15(1), e202102221.

Weis, E., Johansson, M., Korsgren, P., Martín-Matute, B. & Johansson, M. J. (2021). Merging Directed C−H Activations with High-Throughput Experimentation: Development of Predictable Iridium-Catalyzed C−H Aminations Applicable to Late-Stage Functionalization. External link, opens in new window. JACS Au 2, 4, 906–916.

Zhang, J. Das, B. Verho, O. and Bäckvall, J.-E. (2022) Electrochemical Palladium-Catalyzed Oxidative Carbonylation-Cyclization of Enallenols. External link, opens in new window. Angew. Chem. Int. Ed. 61, e20221213.

Zheng, Z., Deiana, L., Posevins, D., Rafi, A. A., Zhang, K., Johansson, M. J., . . . Bäckvall, J.-E. (2022). Efficient Heterogeneous Copper-Catalyzed Alder-Ene Reaction of Allenynamides to Pyrrolines. External link, opens in new window. ACS Catalysis, 12(3), 1791-1796.


Work package 5: Life cycle assessment and management

Aurisano, N., & Fantke, P. (2022). Semi-automated harmonization and selection of chemical data for risk and impact assessment. External link, opens in new window. Chemosphere, 302.

Aurisano, N., Fantke, P., Huang, L., & Jolliet, O. (2022). Estimating mouthing exposure to chemicals in children’s products. External link, opens in new window. Journal of Exposure Science & Environmental Epidemiology.

Carney Almroth, B., Cornell, S. E., Diamond, M. L., de Wit, C. A., Fantke, P., & Wang, Z. (2022). Understanding and addressing the planetary crisis of chemicals and plastics. External link, opens in new window. One Earth, 5(10), 1070-1074.

Connolly, A., P. T. J. Scheepers, M. A. Coggins, T. Vermeire, M. van Tongeren, G. Heinemeyer, J. W. Bridges, S. Bredendiek-Kämper, Y. B. de Bruin, A. Clayson, J. Gerding, J. McCourt, J. Urbanus, S. Viegas, N. von Goetz, M. Zare-Jeddi and P. Fantke (2022). Framework for developing an exposure science curriculum as part of the European Exposure Science Strategy 2020–2030. External link, opens in new window. Environment International 168: 107477.

Fantke, P., Bruinen de Bruin, Y., Schlüter, U., Connolly, A., Bessems, J., Kephalopoulos, S., . . . von Goetz, N. (2022). The European exposure science strategy 2020–2030. External link, opens in new window. Environment International, 170, 107555.

Fantke, P., von Goetz, N., & Jantunen, M. (2022). Advancing exposure knowledge and its uptake into policy: The European exposure science strategy 2020–2030 (Special Issue). External link, opens in new window. Environment International, 107692.

Li, Z., & Fantke, P. Considering degradation kinetics of pesticides in plant uptake models: proof of concept for potato. External link, opens in new window. Pest Management Science.

Li, Z., Xiong, J., & Fantke, P. (2022). Screening of pesticide distributions in foods of animal origin: a matrix-based approach for biotransfer factor modeling of grazing mammals. External link, opens in new window. Environmental Science: Processes & Impacts, 24(4), 609-624.

Mainka, A., & Fantke, P. (2022). Preschool children health impacts from indoor exposure to PM2.5 and metals. External link, opens in new window. Environment International, 160, 107062.

Work package 4: Design and management of chemicals, materials and processes

Bermejo-López, A., Carrasco, S., Tortajada, P. J., Kopf, K. P., Sanz-Marco, A., Hvid, M. S., ... & Martín-Matute, B. (2021). Selective Synthesis of Imines by Photo-Oxidative Amine Cross-Condensation Catalyzed by PCN-222 (Pd) External link, opens in new window.. ACS Sustainable Chemistry & Engineering, 9(43), 14405-14415.

Budnyak, T. M., Onwumere, J., Pylypchuk, I. V., Jaworski, A., Chen, J., Rokicińska, A., . . . Slabon, A. (2021). LignoPhot: Conversion of hydrolysis lignin into the photoactive hybrid lignin/Bi4O5Br2/BiOBr composite for simultaneous dyes oxidation and Co2+ and Ni2+ recycling. External link, opens in new window. Chemosphere, 279, 130538.

Budnyak, T. M., Vlasova, N. N., Golovkova, L. P., Markitan, O., Baryshnikov, G., Ågren, H., & Slabon, A. (2021). Nucleotide Interaction with a Chitosan Layer on a Silica Surface: Establishing the Mechanism at the Molecular Level. External link, opens in new window. Langmuir, 37(4), 1511-1520.

Deiana, L., Rafi, A. A., Naidu, V. R., Tai, C. W., Bäckvall, J. E., & Córdova, A. (2021). Artificial plant cell walls as multi-catalyst systems for enzymatic cooperative asymmetric catalysis in non-aqueous media. External link, opens in new window. Chemical Communications, 57(70), 8814-8817.

Hilker, S., Posevins, D., Unelius, C. R., & Bäckvall, J. E. (2021). Chemoenzymatic Dynamic Kinetic Asymmetric Transformations of β‐Hydroxyketones. External link, opens in new window. Chemistry–A European Journal, 27(63), 15623-15627.

Kong, W. J., Reil, M., Feng, L., Li, M. B., & Bäckvall, J. E. (2021). Aerobic Heterogeneous Palladium-Catalyzed Oxidative Allenic C− H Arylation: Benzoquinone as a Direct Redox Mediator between O2 and Pd. External link, opens in new window. CCS Chemistry, 3(6), 1127-1137.

Li, M. B., Yang, J., Yang, Y., Xu, G. Y., Luo, G., Yang, J., & Bäckvall, J. E. (2021). Amino‐Supported Palladium Catalyst for Chemo‐and Stereoselective Domino Reactions. External link, opens in new window. Angewandte Chemie, 133(2), 680-684.

Li, M.-B., & Bäckvall, J.-E. (2021). Efficient Heterogeneous Palladium Catalysts in Oxidative Cascade Reactions. External link, opens in new window. Accounts of Chemical Research, 54(9), 2275-2286.

Martín-Matute, B., Meier, M. A., Métro, T. X., Koenig, S. G., Sneddon, H. F., Sudarsanam, P., & Watts, P. (2021). Sustainable Chemistry and Engineering in Pharma. External link, opens in new window. ACS Sustainable Chemistry & Engineering, 9(40), 13395-13398.

Muangmeesri S., Li, N., Georgouvelas, D., Ouagne, P., Placet, V., Mathew, A. P., Samec, J S. M. S. (2021) Holistic Valorization of Hemp through Reductive Catalytic Fractionation. External link, opens in new window. ACS Sustainable Chem. Eng. 9, 51, 17207–17213.

Posevins, D., Bermejo‐López, A., & Bäckvall, J. E. (2021). Iron‐Catalyzed Cross‐Coupling of Propargyl Ethers with Grignard Reagents for the Synthesis of Functionalized Allenes and Allenols External link, opens in new window.. Angewandte Chemie, 133(41), 22352-22357.

Schriever, K., Saenz-Mendez, P., Rudraraju, R. S., Hendrikse, N. M., Hudson, E. P., Biundo, A., . . . Syrén, P.-O. (2021). Engineering of Ancestors as a Tool to Elucidate Structure, Mechanism, and Specificity of Extant Terpene Cyclase. External link, opens in new window. Journal of the American Chemical Society, 143(10), 3794-3807.

Stamm, A., Öhlin, J., Mosbech, C., Olsén, P., Guo, B., Söderberg, E., ... & Syrén, P. O. (2021). Pinene-Based Oxidative Synthetic Toolbox for Scalable Polyester Synthesis. External link, opens in new window. JACS Au, 1(11), 1949-1960.

Thersleff, T., Jenei, I. Z., Budnyk, S., Dörr, N., & Slabon, A. (2021). Soot Nanoparticles Generated from Tribofilm Decomposition under Real Engine Conditions for Identifying Lubricant Hazards. External link, opens in new window. ACS Applied Nano Materials, 4(1), 220-228.

Weis, E., Hayes, M. A., Johansson, M. J., & Martín-Matute, B. (2021). Iridium-catalyzed C−H methylation and d3-methylation of benzoic acids with application to late-stage functionalizations. External link, opens in new window. Iscience, 24(5), 102467.

Weis, E., Johansson, M. J., & Martín‐Matute, B. (2021). Late‐Stage Amination of Drug‐Like Benzoic Acids: Access to Anilines and Drug Conjugates through Directed Iridium‐Catalyzed C− H Activation. External link, opens in new window. Chemistry – A European Journal.


Work package 5: Life cycle assessment and management

Aurisano, N., Huang, L., Milà i Canals, L., Jolliet, O., & Fantke, P. (2021). Chemicals of concern in plastic toys. External link, opens in new window. Environment International, 146, 106194.

Aurisano, N., Weber, R., & Fantke, P. (2021). Enabling a circular economy for chemicals in plastics. External link, opens in new window. Current Opinion in Green and Sustainable Chemistry, 31, 100513.

Fantke, P., W. A. Chiu, L. Aylward, R. Judson, L. Huang, S. Jang, T. Gouin, L. Rhomberg, N. Aurisano, T. McKone and O. Jolliet (2021). Exposure and Toxicity Characterization of Chemical Emissions and Chemicals in Products: Global Recommendations and Implementation in USEtox. External link, opens in new window. Int J Life Cycle Assess, 26(5), 899-915.

Fantke, P., Cinquemani, C., Yaseneva, P., De Mello, J., Schwabe, H., Ebeling, B., & Lapkin, A. A. (2021). Transition to sustainable chemistry through digitalisation. External link, opens in new window. Chem, 7(11), 2866-2882.

Holmquist, H., Roos, S., Schellenberger, S., Jönsson, C., & Peters, G. (2021). What difference can drop-in substitution actually make? A life cycle assessment of alternative water repellent chemicals. External link, opens in new window. Journal of Cleaner Production, 329, 129661.

Rydberg, T., Gunnarsson, J., & Gottfridsson, M. (2021). Global Human Toxicity Potential assessed with the ProScale method for use in Normalisation in LCA. External link, opens in new window. Toxicology Letters, 350, S242.
Read a Mistra SafeChem news article about this research, including link to abstract.

Work package 4: Design and management of chemicals, materials and processes

Budnyak, T. M., Slabon, A., & Sipponen, M. H. (2020). Lignin–Inorganic Interfaces: Chemistry and Applications from Adsorbents to Catalysts and Energy Storage Materials External link, opens in new window.. ChemSusChem, 13(17), 4344-4355.

Li, M.-B., Yang, Y., Rafi, A. A., Oschmann, M., Grape, E. S., Inge, A. K., . . . Bäckvall, J.-E. (2020). Silver‐Triggered Activity of a Heterogeneous Palladium Catalyst in Oxidative Carbonylation Reactions External link, opens in new window.. Angewandte Chemie International Edition, 59(26), 10391-10395.

Onwumere, J., Pia̧tek, J. d., Budnyak, T., Chen, J., Budnyk, S., Karim, Z., . . . Slabon, A. (2020). CelluPhot: Hybrid Cellulose−Bismuth Oxybromide Membrane for Pollutant Removal. External link, opens in new window. ACS applied materials & interfaces, 12(38), 42891-42901.

Szewczyk, I., Rokicińska, A., Michalik, M., Chen, J., Jaworski, A., Aleksis, R., . . . Kuśtrowski, P. (2020). Electrochemical Denitrification and Oxidative Dehydrogenation of Ethylbenzene over N-doped Mesoporous Carbon: Atomic Level Understanding of Catalytic Activity by 15N NMR Spectroscopy. External link, opens in new window. Chemistry of Materials, 32(17), 7263-7273.

Thersleff, T., Budnyk, S., Drangai, L., & Slabon, A. (2020). Dissecting complex nanoparticle heterostructures via multimodal data fusion with aberration-corrected STEM spectroscopy. External link, opens in new window. Ultramicroscopy, 219, 113116.


Work package 5: Life cycle assessment and management

Fantke, P., Huang, L., Overcash, M., Griffing, E., & Jolliet, O. (2020). Life cycle based alternatives assessment (LCAA) for chemical substitution. External link, opens in new window. Green Chemistry, 22(18), 6008-6024.

Kristina Andersson, Anna-Karin Hellström and Jenny Lundahl (2023). Challenges and opportunities with the EU Taxonomy Regulation – with focus on chemical safety and usage in complex products Pdf, 4.7 MB, opens in new window.

John Munthe, Richard Lihammar, Helena Norin and Emma Strömberg (2022). Opportunities and obstacles for a green chemical industry in Sweden Pdf, 4.7 MB, opens in new window. 

Aji Mathew, Joseph Samec, Belén Martín-Matute, Jan-Erling Bäckvall, Per-Olof Syrén and Adam Slabon (2022). Chemical synthesis – half-time achievements and outlook Pdf, 1.4 MB, opens in new window.

Josefin Neuwirth, Marie Gottfridsson, Tomas Rydberg and Lisa Hallberg (2022). A ProScale case study on indoor wall paint Pdf, 1 MB, opens in new window.

Erik Weis (2022) Iridium-Catalyzed C-H Activation Methods for Late-Stage Functionalization of Pharmaceuticals External link, opens in new window. (Stockholm University, Department of Organic Chemistry)

Aitor Bermejo López (2022) Iridium-Catalyzed carbon-heteroatom bond forming reaction via hydrogen transfer. Method Development and Mechanistic elucidations (Stockholm University, Department of Organic Chemistry)

Valiente Sánchez, A. (2021) Catalytic and Electrocatalytic Transformations with Palladium and Nickel: Scope and mechanistic investigations External link, opens in new window. (Department of Organic Chemistry, Stockholm University)

Appiah-Twum, H. (2022) Prospective Life Cycle Assessment of an Electrochemical Hydrogenation Process Over a Nickel Foam Cathode External link, opens in new window. (Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences)

Aitor Bermejo López (2022) Iridium-Catalyzed carbon-heteroatom bond forming reaction via hydrogen transfer. Method Development and Mechanistic elucidations External link, opens in new window. (Stockholm University, Department of Organic Chemistry)

Swarna Baddigham (2022) Use of cellulose nanocrystals from textile waste as support for iridium catalysts (Stockholm University, Department of Organic Chemistry and Department of Materials and Environmental Chemistry)

Last updated: 2023-11-07