Modelling biodegradability based on OECD 301D data for the design of mineralising ionic liquids

Research output: Journal contributionsJournal articlesResearchpeer-review

Standard

Modelling biodegradability based on OECD 301D data for the design of mineralising ionic liquids. / Amsel, Ann Kathrin; Chakravarti, Suman; Olsson, Oliver et al.
In: Green Chemistry , Vol. 26, No. 12, 22.05.2024, p. 7363-7376.

Research output: Journal contributionsJournal articlesResearchpeer-review

Harvard

APA

Vancouver

Bibtex

@article{3e4a7410ac4d401494a73de24e8e6e3e,
title = "Modelling biodegradability based on OECD 301D data for the design of mineralising ionic liquids",
abstract = "Ionic liquids (ILs) are increasingly used, e.g. as solvents, electrolytes, active pharmaceutical ingredients and herbicides. If ILs enter the environment due to their use or accidental spills at industry sites, they can pollute the environment. To avoid adverse side effects of persistent ILs in the environment, they should be designed to fully mineralise in the environment after they fulfilled their function during application. (Quantitative) structure-biodegradability relationship models ((Q)SBRs) have been successfully applied in the design of benign chemicals. However, (Q)SBR models have not been widely applied to design mineralising ILs. Therefore, in this study we developed five quantitative structure-biodegradability relationship (QSBR) models based on OECD 301D data from the literature and our own in-house biodegradation experiments. These models can potentially be part of a test battery for designing fully mineralising ILs to increase the overall reliability of the biodegradability assessment and reduce uncertainties. Two datasets were formed and randomly divided into a training set with 233 and 321 compounds and a test set with 26 and 36 compounds, respectively. Both classification and regression models were built using molecular fragments with the aim to predict the classification and continuous biodegradation rate, respectively. The internal and external validations produced a R2 of 0.620-0.854 for the regression models and accuracy, true positive rate, and true negative rate were between 62 and 100% for the classification models indicating an adequate performance but also a need for improvement. For the models and the test battery presented in this study, further research is needed to demonstrate their applicability.",
keywords = "Chemistry",
author = "Amsel, {Ann Kathrin} and Suman Chakravarti and Oliver Olsson and Klaus K{\"u}mmerer",
note = "Publisher Copyright: {\textcopyright} 2024 The Royal Society of Chemistry.",
year = "2024",
month = may,
day = "22",
doi = "10.1039/d4gc00889h",
language = "English",
volume = "26",
pages = "7363--7376",
journal = "Green Chemistry ",
issn = "1463-9262",
publisher = "Royal Society of Chemistry",
number = "12",

}

RIS

TY - JOUR

T1 - Modelling biodegradability based on OECD 301D data for the design of mineralising ionic liquids

AU - Amsel, Ann Kathrin

AU - Chakravarti, Suman

AU - Olsson, Oliver

AU - Kümmerer, Klaus

N1 - Publisher Copyright: © 2024 The Royal Society of Chemistry.

PY - 2024/5/22

Y1 - 2024/5/22

N2 - Ionic liquids (ILs) are increasingly used, e.g. as solvents, electrolytes, active pharmaceutical ingredients and herbicides. If ILs enter the environment due to their use or accidental spills at industry sites, they can pollute the environment. To avoid adverse side effects of persistent ILs in the environment, they should be designed to fully mineralise in the environment after they fulfilled their function during application. (Quantitative) structure-biodegradability relationship models ((Q)SBRs) have been successfully applied in the design of benign chemicals. However, (Q)SBR models have not been widely applied to design mineralising ILs. Therefore, in this study we developed five quantitative structure-biodegradability relationship (QSBR) models based on OECD 301D data from the literature and our own in-house biodegradation experiments. These models can potentially be part of a test battery for designing fully mineralising ILs to increase the overall reliability of the biodegradability assessment and reduce uncertainties. Two datasets were formed and randomly divided into a training set with 233 and 321 compounds and a test set with 26 and 36 compounds, respectively. Both classification and regression models were built using molecular fragments with the aim to predict the classification and continuous biodegradation rate, respectively. The internal and external validations produced a R2 of 0.620-0.854 for the regression models and accuracy, true positive rate, and true negative rate were between 62 and 100% for the classification models indicating an adequate performance but also a need for improvement. For the models and the test battery presented in this study, further research is needed to demonstrate their applicability.

AB - Ionic liquids (ILs) are increasingly used, e.g. as solvents, electrolytes, active pharmaceutical ingredients and herbicides. If ILs enter the environment due to their use or accidental spills at industry sites, they can pollute the environment. To avoid adverse side effects of persistent ILs in the environment, they should be designed to fully mineralise in the environment after they fulfilled their function during application. (Quantitative) structure-biodegradability relationship models ((Q)SBRs) have been successfully applied in the design of benign chemicals. However, (Q)SBR models have not been widely applied to design mineralising ILs. Therefore, in this study we developed five quantitative structure-biodegradability relationship (QSBR) models based on OECD 301D data from the literature and our own in-house biodegradation experiments. These models can potentially be part of a test battery for designing fully mineralising ILs to increase the overall reliability of the biodegradability assessment and reduce uncertainties. Two datasets were formed and randomly divided into a training set with 233 and 321 compounds and a test set with 26 and 36 compounds, respectively. Both classification and regression models were built using molecular fragments with the aim to predict the classification and continuous biodegradation rate, respectively. The internal and external validations produced a R2 of 0.620-0.854 for the regression models and accuracy, true positive rate, and true negative rate were between 62 and 100% for the classification models indicating an adequate performance but also a need for improvement. For the models and the test battery presented in this study, further research is needed to demonstrate their applicability.

KW - Chemistry

UR - http://www.scopus.com/inward/record.url?scp=85194902610&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/97c62723-ebad-32e0-a083-1951df9ed63f/

U2 - 10.1039/d4gc00889h

DO - 10.1039/d4gc00889h

M3 - Journal articles

AN - SCOPUS:85194902610

VL - 26

SP - 7363

EP - 7376

JO - Green Chemistry

JF - Green Chemistry

SN - 1463-9262

IS - 12

ER -

DOI

Recently viewed

Activities

  1. Project Workshop on "Worker Flows, Match Quality, and Productivity" - 2019
  2. Plenary Speaker at the 2022 5th IEEE International Conference on Information Communication and Signal Processing (ICICSP 2022). Plenary entitled "Soft Optimal Computing Techniques to Identify and Control Surface Roughness in Manufacturing".
  3. A Tool for Applications: Wavelet Packets
  4. E-learning module on “Participation” in the context of IWRM – “Social Science” Part
  5. The 22nd International Semantic Web Conference (ISWC 2023)
  6. Monitoring Phenological phases of the crops using TerraSAR-X Spotlight Images based on Factor Analysis
  7. Unit Root & Cointegration Testing Conference 2005
  8. Contingency and Management
  9. Explaining the learning progress in mathematics of retained students and low-achieving students
  10. Combining SMC and MTPA Using an EKF to estimate parameters and states of an interior PMSM
  11. PEAR - Provenance Event and Archives Reconciliation
  12. Multi-stakeholder learning in transdisciplinary settings
  13. Maximum-Likelihood-Based Panel Cointegration Test with Linear Time Trend
  14. Reprocessing from the inside: Employees' perception of participative CSR approaches
  15. Many Paths to Language 2020
  16. Commitment Strategies for Sustainability: How Corporations Can Create Value through New Governance
  17. PhD Workshop on Theories in Information Systems Science
  18. Textschreiben in heterogenen Grundschulklassen - Schreiben in Kontexten
  19. How to support teachers to give feedback to modelling tasks effectively? Results from a teacher training study in the COCA project
  20. Where To Start? Exploring 1-Year-Students’ Preconceptions of Sustainable Development

Publications

  1. Aspect-oriented software development
  2. Combining Evaluative and Generative Diagnosis in ActiveMath
  3. “Ideation is Fine, but Execution is Key”
  4. Towards a spatial understanding of identity play
  5. Foreign bias in institutional portfolio allocation
  6. Fuzzy based control of a nonholonomic car-like robot for drive assistant systems
  7. Active and semi-supervised data domain description
  8. Double-fading support - A training approach to complex software systems
  9. Trajectory tracking using MPC and a velocity observer for flat actuator systems in automotive applications
  10. ℓp-norm multiple kernel learning
  11. Individual Scans Fusion in Virtual Knowledge Base for Navigation of Mobile Robotic Group with 3D TVS
  12. Improve a 3D distance measurement accuracy in stereo vision systems using optimization methods’ approach
  13. Functional Richness and Relative Resilience of Bird Communities in Regions with Different Land Use Intensities
  14. Pressure fault recognition and compensation with an adaptive feedforward regulator in a controlled hybrid actuator within engine applications
  15. The impact of goal focus, task type and group size on synchronous net-based collaborative learning discourses
  16. Material flow analysis between dynamic modelling and life cycle assessment
  17. Active plasma resonance spectroscopy: Eigenfunction solutions in spherical geometry
  18. Collaborative benchmarking of functional-structural root architecture models
  19. Wavelet functions for rejecting spurious values
  20. Finite element modeling of laser beam welding for residual stress calculation
  21. Internet research differs from research on internet users
  22. Frame-based Data Factorizations
  23. Strengthening the transformative impulse while mainstreaming real-world labs: Lessons learned from three years of BaWü-Labs
  24. Gerbil – Benchmarking named entity recognition and linking consistently
  25. Introduction: Habitual Action, Automaticity, and Control
  26. Practice and carryover effects when using small interaction devices