Identification of structure-biodegradability relationships for ionic liquids - clustering of a dataset based on structural similarity

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

Authors

Environmentally open applications as herbicides or active pharmaceutical ingredients are discussed for ionic liquids (ILs). Since most of the ILs are not readily biodegradable in the environment, they may persist there. To prevent the accumulation of persistent and toxic ILs, both the cation and anion need to be designed to completely mineralise in the environment. Several studies summarised structure-biodegradability relationships (SBRs) and gained rules of thumb for ILs’ biodegradability based on the available literature data. However, no study systematically analysed a dataset using an in silico tool. Therefore, to identify SBRs a dataset on the ready biodegradability of 508 ILs was clustered according to IL similarity by using the software Canvas by Schrödinger. The biodegradability was divided into three classes (biodegradation rates 0-19%, 20-59% and ≥60%). The identified SBRs were compared with the available rules of thumb from the literature. The results show that the cholinium cation and its derivatives acetylcholine, betaine and carnitine are promising candidates for designing environmentally mineralising ILs if a good biodegradable anion is chosen. Imidazolium and phosphonium ILs should be avoided. For pyrrolidinium and quaternary ammonium compounds cations containing ester or carboxyl groups in side chains and alkylsulphate anions should be tested to close gaps in SBRs and possibly design a mineralising IL. Due to the limited data of morpholinium, 1,4-diazabicyclo[2.2.2]octanium (DABCO), piperidinium, prolinium, piperazinium and thiazolium ILs, SBRs could not be clearly identified. Further research is needed on whether structural adjustments according to the findings can increase the biodegradability of not yet fully degrading (20-59%) ILs.

OriginalspracheEnglisch
ZeitschriftGreen Chemistry
Jahrgang25
Ausgabenummer22
Seiten (von - bis)9226-9250
Anzahl der Seiten25
ISSN1463-9262
DOIs
PublikationsstatusErschienen - 29.09.2023

Bibliographische Notiz

Publisher Copyright:
© 2023 The Royal Society of Chemistry.

DOI

Zuletzt angesehen

Aktivitäten

  1. Is there only one modelling competency? The question of situated cognition when solving real world problems
  2. The Linguistic Complexity of Test Items: Differential Effects for Students With Low and High Language Proficiency
  3. Empirical Insights into Working in Research-Practice Partnerships: New Findings on Motivation, Co-Constructive Collaboration and Learning Effects
  4. Different cultures, different interactional norms: Addressing variation across the Englishes (Carl von Ossietzsky Universität)
  5. Rethinking Gamification: A Critical Approach to Gamification
  6. Protest Policing by Simulation
  7. 37th EGOS Colloquium - EGOS 2021
  8. How do students process different feedback? A study in German inclusive mathe-matics education
  9. From Fleeting Enchantment to Embodied Commitment: How Bottom-up Momentum can Emerge and Persist
  10. University of Minnesota Press (Verlag)
  11. Determinants of Researchers' Roles in Real-World Transitions: A Comparative Analysis of Urban Real-World Laboratories
  12. The relationship between intragenerational and intergenerational justice in the use of ecosystems and their services. An ecological-economic mode.
  13. transcript Verlag (Verlag)
  14. Moderation der Arbeitsgruppe: "Qualitative Inhaltsanalyse"
  15. Istron-Tagung 2008
  16. EuroCIS Forum - 2010
  17. International Journal of Human-Computer Interaction (Fachzeitschrift)
  18. Mathematical Thinking and Learning (Fachzeitschrift)
  19. Engery Sources and Environmental Technology Conference 1999
  20. Ko-konstruktive Erklärprozesse im Schriftsprachunterricht in der Primarstufe
  21. Budapest CEU Conference on Cognitive Development

Publikationen

  1. Second language learners' performance in mathematics
  2. Mathematical Modeling for Robot 3D Laser Scanning in Complete Darkness Environments to Advance Pipeline Inspection
  3. Application of design of experiments for laser shock peening process optimization
  4. Embarrassment as a public vs. private emotion and symbolic coping behaviour
  5. Comparing temperature data sources for use in species distribution models
  6. A cognitive mapping approach to understanding public objection to energy infrastructure
  7. Implementation of Chemometric Tools to Improve Data Mining and Prioritization in LC-HRMS for Nontarget Screening of Organic Micropollutants in Complex Water Matrixes
  8. Contracting for Space
  9. A dynamic perspective on affect and creativity
  10. Institutional Proxy Representatives of Future Generations
  11. Monitoring fast-moving animals—Building a customized camera system and evaluation toolset
  12. Determinants in the online distribution of digital content
  13. Machine Learning and Data Mining for Sports Analytics
  14. Backward Extended Kalman Filter to Estimate and Adaptively Control a PMSM in Saturation Conditions
  15. Grounding language performance in the anticipatory dynamics of the body
  16. Acidification effects on in situ ammonia emissions and cereal yields depending on slurry type and application method
  17. Use of lignins from sugarcane bagasse for assembling microparticles loaded with Azadirachta indica extracts for use as neem-based organic insecticides
  18. The magnitude of correlation between deadlift 1RM and jumping performance is sports dependent
  19. Einführung in Grundlagen der theoretischen Informatik
  20. Doing everything you can, but not (yet) getting it right
  21. Impacts of urban real-world labs: Insights from a co-evaluation process informed by structuration theory in Wuppertal-Mirke
  22. Using the learner-generated drawing strategy
  23. Microstructures and mechanical properties of pure Mg processed by rotary swaging
  24. If-Then Planning in Sports
  25. Small-scale soil patterns drive sharp boundaries between succulent "dwarf" biomes (or habitats) in the arid Succulent Karoo, South Africa
  26. CD Reloaded