Comparing the performance of computational estimation methods for physicochemical properties of dimethylsiloxanes and selected siloxanols

Research output: Journal contributionsJournal articlesResearchpeer-review

Authors

Siloxanes are used in high amounts in a wide range of applications. There is evidence that siloxanes may be persistent and bioaccumulative in the environment. Despite their high production volumes and their wide applications, only few empirical data on their physicochemical properties are available. For a selection of linear and cyclic siloxanes and siloxanols, we computed (subcooled) liquid vapor pressure, (subcooled) liquid water solubility, and the partition coefficients among air, water, and octanol with the property estimation methods, EPI Suite, SPARC, and COSMOtherm and compared the results to experimental data from the literature. The estimates obtained with the three methods generally show decent qualitative and limited quantitative agreement in the estimated trends of property data for the homologous series of linear and cyclic dimethylsiloxane oligomers. The number of measured property data available in the literature is small, but the data show considerable scatter, and their ranges exceed the differences among the three estimation methods in several cases. A strong impact of molecular configurations and conformations on substance properties could be demonstrated by means of COSMOtherm. In a case study we illustrate that these effects are large enough to greatly influence the environmental fate of the transformation products of octamethylcyclotetrasiloxane (D4).
Original languageEnglish
JournalJournal of Chemical & Engineering Data
Volume58
Issue number11
Pages (from-to)3170-3178
Number of pages9
ISSN0021-9568
DOIs
Publication statusPublished - 14.11.2013

DOI

Recently viewed

Publications

  1. Volume of Imbalance Container Prediction using Kalman Filter and Long Short-Term Memory
  2. For a return to the forgotten formula: 'Data 1 + Data 2 > Data 1'
  3. Comparing the Sensitivity of Social Networks, Web Graphs, and Random Graphs with Respect to Vertex Removal
  4. An application of multiple behavior SIA for analyzing data from student exams
  5. Mechanical performance prediction for friction riveting joints of dissimilar materials via machine learning
  6. Control versus Complexity
  7. Framework for setting up and operating biobanks
  8. Intersection tests for the cointegrating rank in dependent panel data
  9. A sensor fault detection scheme as a functional safety feature for DC-DC converters
  10. Facing complexity through informed simplifications
  11. Real-time RDF extraction from unstructured data streams
  12. A statistical study of the spatial evolution of shock acceleration efficiency for 5 MeV protons and subsequent particle propagation
  13. Neural correlates of the enactment effect in the brain
  14. Integrating errors into the training process
  15. Alternating between Partial and Complete Organization
  16. Modeling Conditional Dependencies in Multiagent Trajectories
  17. An Interactive Layers Model of Self-Regulated Learning and Cognitive Load
  18. Effects of diversity versus segregation on automatic approach and avoidance behavior towards own and other ethnic groups
  19. Using data mining techniques to investigate the correlation between surface cracks and flange lengths in deep drawn sheet metals
  20. The Low-Code Phenomenon: Mapping the Intellectual Structure of Research
  21. A Review of the Application of Machine Learning and Data Mining Approaches in Continuum Materials Mechanics
  22. Understanding Partnering Strategies in the Low-Code Platform Ecosystem