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

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

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).
OriginalspracheEnglisch
ZeitschriftJournal of Chemical & Engineering Data
Jahrgang58
Ausgabenummer11
Seiten (von - bis)3170-3178
Anzahl der Seiten9
ISSN0021-9568
DOIs
PublikationsstatusErschienen - 14.11.2013

DOI

Zuletzt angesehen

Publikationen

  1. Data based analysis of order processing strategies to support the positioning between conflicting economic and logistic objectives
  2. Knowledge Graph Question Answering and Large Language Models
  3. Is sensitivity for the complexity of mathematics teaching measurable?
  4. Modeling self-determination theory motivation data by using unfolding IRT
  5. The impact of linguistic complexity on the solution of mathematical modelling tasks
  6. Semi-micro reflux procedure for minimization of chloride interference by COD determination.
  7. Complex problem solving and intelligence
  8. Interplays between relational and instrumental values
  9. How alloying and processing effects can influence the microstructure and mechanical properties of directly extruded thin zinc wires
  10. Optical 3D laser measurement system for navigation of autonomous mobile robot
  11. A high-resolution approach for the spatiotemporal analysis of forest canopy space using terrestrial laser scanning data
  12. Formative Perspectives on the Relation Between CSR Communication and CSR Practices
  13. Project and Design of a Catamaran Prototype with Aerial Propulsion System
  14. Effects of an expressive writing intervention (EWI) with women treated for breast cancer explored with recurrence quantification analysis (RQA) of changes in text structure - a proof-of-concept study
  15. The Practical Significance of History: When and How History Can Be Used for Institutional Change
  16. Knowledge-Enhanced Language Models Are Not Bias-Proof
  17. Multi-view discriminative sequential learning
  18. Interactive sequential generative models for team sports
  19. lp-Norm Multiple Kernel Learning
  20. An Interactive Layers Model of Self-Regulated Learning and Cognitive Load
  21. Competence models for assessing individual learning outcomes and evaluating educational processes - a priority program of the German research foundation (DFG)
  22. A matter of connection
  23. What´s in a net? or: The end of the average
  24. Design of an Information-Based Distributed Production Planning System
  25. Thanking and responding to thanks in American English: Language patterning and contextual appropriateness
  26. Understanding Innovation
  27. Supporting Visual and Verbal Learning Preferences in a Second-Language Multimedia Learning Environment
  28. Diversity Management and Corporate Change: Implications for Co-Determination
  29. Internet research differs from research on internet users
  30. Nonlinear anisotropic boundary value problems – regularity results and multiscale discretizations
  31. Landscape models for use in studies of landscape change and habitat fragmentation
  32. A four-component classification of uncertainties in biological invasions: implications for management