Calculation of Physicochemical Properties for Short- and Medium-Chain Chlorinated Paraffins

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

Authors

Short- and medium-chain chlorinated paraffins are potential PBT chemicals (persistent, bioaccumulative, toxic) and short-chain chlorinated paraffins are under review for inclusion in the UNEP Stockholm Convention on Persistent Organic Pollutants. Despite their high production volume of more than one million metric tonnes per year, only few data on their physicochemical properties are available. We calculated subcooled-liquid vapor pressure, subcooled-liquid solubility in water and octanol, Henry's law constant for water and octanol, as well as the octanol-water partition coefficient with the property calculation methods COSMOtherm, SPARC, and EPI Suite™, and compared the results to experimental data from the literature. For all properties, good or very good agreement between calculated and measured data was obtained for COSMOtherm; results from SPARC were in good agreement with the measured data except for subcooled-liquid water solubility, whereas EPI Suite™ showed the largest discrepancies for all properties. After critical evaluation of the three property calculation methods, a final set of recommended property data for short- and medium-chain chlorinated paraffins was derived. The calculated property data show interesting relationships with chlorine content and carbon chain length. Increasing chlorine content does not cause pronounced changes in water solubility and octanol-water partition coefficient (KOW) as long as it is below 55%. Increasing carbon chain length leads to strong increases in KOW and corresponding decreases in subcooled-liquid water solubility. The present data set can be used in further studies to assess the environmental fate and human exposure of this relevant compound class.
OriginalspracheEnglisch
Aufsatznummer023103
ZeitschriftJournal of Physical and Chemical Reference Data
Jahrgang42
Ausgabenummer2
Anzahl der Seiten12
ISSN0047-2689
DOIs
PublikationsstatusErschienen - 06.2013

DOI

Zuletzt angesehen

Aktivitäten

  1. Wissenssoziologische Wissenschaftssoziologie in Zeiten des kommunikativen Konstruktivismus
  2. Wie digitale Trends unsere Welt verändern: Praxisbeispiele: Intelligente Systeme und Roboter
  3. The Place of Les Immatériaux in the Exhibition History of Media Art, Science and Technology
  4. Science Slam und Lecture Performance. Zwei spannende Formate für die Wissenschaftsforschung
  5. Perk or peril? Making sense of difference at the start of interorganizational collaboration
  6. Conference - International Class Action Conference: From Class Actions to Collective Redress
  7. Antrittsvorlesung Prof. Dr. Timo Ehmke an der Fakultät Bildung, Leuphana Universität Lüneburg
  8. „Alles nur Fake-Science? Über die schwindenden Gewissheiten in der Wissenschaftskommunikation“
  9. 13th CIRP Conference on INTELLIGENT COMPUTATION IN MANUFACTURING ENGINEERING - CIRP ICME ’19
  10. Prozessbezogene Rückmeldung in Mathematik: Erprobung eines kompetenzorientierten Feedbacks
  11. Pro/Contra Volksentscheid: Direktdemokratische Institutionen in repräsentativen Demokratien
  12. Kulturpolitisches Kolloquium Loccum in Kooperation mit der Kulturpolitischen Gesellschaft
  13. Jahrestagung der Sektion Kultursoziologie der Deutschen Gesellschaft für Soziologie - 2019
  14. German Teaching and Learning Materials - Lifelong Learning and Competency-Based Instruction
  15. Explaining Age and Gender Differences in Employment Rates: A Labor Supply Side Perspective
  16. Ausgabenverlauf für depressive Erkrankungen anhand von GKV-Routinedaten einer Krankenkasse
  17. 3rd Project Conference "Universities, entrepreneurship, and enterprise development in Africa"

Publikationen

  1. Ausspracheprobleme weißrussischer Deutschlernender und Schritte zur korrekten Aussprache
  2. Applying thematic analysis to analyse press coverage in cross-country comparative research
  3. Application of non-target analysis with LC-HRMS for the monitoring of raw and potable water
  4. Ann Radcliffe's Gothic - A Subtle Plea for Female Education in the Arts and in the Sciences
  5. Anforderungsprofile für erfolgreiches Führungsverhalten bei Unternehmenszusammenschlüssen
  6. Who Cares? Arbeitsteilung in Familien als letzte Hürde auf dem Weg zur Gleichberechtigung
  7. Weitergehende Prozessbewertung mittels Non-Target-Screening bei der Landeswasserversorgung
  8. Virtuelle Wertschöpfungskette - mit revolutionären Strategiekonzepten die Märkte erobern
  9. Sustainable digitalization – fostering the twin transformation in a transdisciplinary way
  10. Simulation und Optimierung einer Ink-Jet druckbaren Vivaldi-Antenne für ein UWB-Impulsradar
  11. Sensormikrosysteme zur Überwachung der Atemluftqualität basierend auf Polymer Nanofasern
  12. Release of monomers from four different composite materials after halogen and LED curing
  13. Learning to collaborate from diverse interactions in project-based sustainability courses
  14. Good modeling practice guidelines for applying multimedia models in chemical assessments
  15. Going Green with Gamified Learning: Advancing Sustainability through Interactive Learning
  16. Entrepreneurship as a Tool to Tackle Graduate Youth Unemployment in Developing Economies
  17. Do motivational regulation strategies contribute to university students' academic success?
  18. Discrete-Point Analysis of the Energy Demand of Primary versus Secondary Metal Production
  19. Discharge and fate of biocide residuals to ephemeral stormwater retention pond sediments
  20. Didaktische Markierungspunkte einer Beruflichen Bildung für eine nachhaltige Entwicklung
  21. Broad values as the basis for understanding deliberation about protected area management
  22. Beyond plastic – Consumers prefer food packaging derived from genetically modified plants
  23. Targeted metabolomics of pellicle and saliva in children with different caries activity
  24. Sustainability entrepreneurship to address large distances in international food supply
  25. Species loss due to nutrient addition increases with spatial scale in global grasslands
  26. Resonance an Subpolitics as Subject-related Approaches to the Critique of Sustainability