logo ipb
logo ipb mobile
x
  • Deutsch
  • English
Login
  • Research
    • Research Mission and Profile

    • Molecular Signal Processing

      • Secretariat & All Staff
      • Technical Resources
      • Publications
      • Research Groups
        • Nutrient Sensing
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Symbiosis Signaling
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Jasmonate Signaling
          • Projects
          • Staff
          • Publications
          • Collaborations
    • Bioorganic Chemistry

      • Secretariat & All Staff
      • Technical Resources
      • Publications
      • Research Groups
        • Bioactives
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Natural Products & Metabolomics
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Biotechnology
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Biofunctional Synthesis
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Computational Chemistry
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Data & Resources
          • Projects
          • Staff
          • Publications
          • Collaborations
    • Biochemistry of Plant Interactions

      • Secretariat & All Staff
      • Technical Resources
      • Publications
      • Research Groups
        • Calcium-dependent Protein Kinases
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Cellular Signaling
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Nuclear Processes in Plant Defense
          • Projects
          • Staff
          • Publications
          • Collaborations
    • Cell and Metabolic Biology

      • Secretariat & All Staff
      • Technical Resources
      • Publications
      • Research Groups
        • Glandular Trichomes and Isoprenoid Biosynthesis
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Jasmonate Function & Mycorrhiza
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Phenylpropanoid Metabolism
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Synthetic Biology
          • Projects
          • Staff
          • Publications
          • Collaborations
    • Independent Junior Research Groups

      • Research Groups
        • Receptor Biochemistry
          • Projects
          • Staff
          • Publications
          • Collaborations
    • Program Center MetaCom

      • Secretariat & All staff
      • Publikationen
      • Our Equipment
      • Research Groups
        • Metabolomics Facility
          • Projects
          • Staff
          • Publications
          • Methods
        • MetaCom Analytical Laboratory
          • Projects
          • Staff
          • Publications
          • Methods
        • Computational Plant Biochemistry
          • Projects
          • Staff
          • Publications
          • Collaborations
        • Biochemical Genetics of Metabolic Plasticity
          • Projects
          • Staff
          • Publications
          • Collaborations
    • Publications

    • Good Scientific Practice

    • Research Funding

    • Networks and Collaborative Projects

      • Collaborative Projects as Coordinator
        • Completed Projects as Coordinator
      • Collaborative Projects as Partner
        • Completed Projects as Partner
      • Networks
    • Symposia and Colloquia

      • Lectures
        • IPB Seminars
      • Leibniz Plant Biochemistry Symposia
    • Alumni Research Groups

      • Research Groups
        • Auxin Signaling
          • Projects
          • Publications
        • Bioorganic Chemistry
          • Projects
          • Publications
        • Designer Glycans
          • Projects
          • Publications
        • Jasmonate Mode of Action
          • Publications
        • Protein Recognition and Degradation
          • Projects
          • Publications
        • Regulatory RNAs (MLU-associated group)
          • Projects
          • Publications
        • Signal Integration
          • Projects
          • Publications
        • Ubiquitination in Immunity
          • Projects
          • Publications
        • Cellular Coordination
          • Projects
          • Publications
  • Infrastructure
    • Databases and Tools

      • XCMS
      • Rdisop
      • CAMERA
      • MetShot
      • MassBank
      • MetFrag
      • MetFamily
      • PaCeQuant
      • CytoskeletonAnalyzer
      • GoldenMutagenesis
      • cisHighlight
      • FlagScreen
      • RootDetection
    • Technical Resources

    • Imaging Unit

    • Greenhouses and Phytochambers

    • Library Services

      • OPAC
      • Electronic Journals Library
      • Service for Employees
  • Institute
    • Organizational Chart

    • Management and Boards

      • Board of Trustees
      • Scientific Advisory Board
      • IPB Management / Board of Directors
      • Scientific Council
      • Authorized Representatives of the IPB
      • Staff Council
      • Statutes
    • Administration and Infrastructure

      • Secretariat & All Staff
      • Working Groups
        • Human Resources
        • Finance & Accounting
        • Purchasing
        • IT & Technical Support
        • Experimental Nursery
        • Facility Management
        • Library
        • Digitalization
    • Energy Management

      • Objectives and Measures
      • Energy Management Team
    • Diversity, Family and Equality

    • Public Tendering

    • Patents and Licensing

    • The IPB Welcoming Culture

    • Guest Houses

    • IPB Site Map

    • Brief IPB History

      • Bildergalerie zur Historie
      • Alte Filmsequenzen zum Institut
      • Historischer Massenspektrograph
    • Alumni Network

      • The IPB as a career launching pad
  • Career
    • Data protection information for applicants

    • PhD Program

      • PhD Student Representatives
      • DoCou - Doctoral Training Courses
      • PSSC
    • Postdocs

    • Berufsausbildung

  • Public Relations
    • News

      • 2024
      • 2023
      • 2022
      • Archiv Aktuelles
        • 2021
        • 2020
        • 2019
        • 2018
        • 2017
        • 2016
        • 2015
        • 2014
        • vor 2014
    • News Ticker Science

      • News Ticker 2024
      • News Ticker 2023
      • News Ticker 2022
      • News Ticker Archive
        • News Ticker 2021
        • News Ticker 2020
        • News Ticker 2019
    • Press Releases

      • 2024
      • 2023
      • 2022
      • Archive Press Releases
        • 2021
        • 2020
        • 2019
        • 2018
        • 2017
        • 2016
        • 2015
        • 2014
        • 2013
        • 2012
        • 2011
        • 2010
        • 2009
        • 2008
        • 2007
        • 2006
        • 2005
        • 2004
        • 2003
        • 2002
    • IPB Pressespiegel

    • Lange Nacht, die Wissen schafft

      • 2024 Long Night of Sciences
      • 2022 Long Night of Sciences
    • IPB Newsletter

    • Printed / Information Material

    • Scientific Reports / Research Highlights

    • Events

      • 2024 Leibniz Plant Biochemistry Symposium
    • Cover Art

    • Citizen Science: Pilzberatung

      • Das Reich der Pilze
      • Pilzberatung
      • Forschung an Pilzen
  • Contact
    • Directions for Visitors

    • Staff Directory

    • Imprint

    • Data Protection

    • Accessibility

  1. IPB Halle
  2. Research
  3. Publications

    • Research Mission and Profile
    • Trenner 0
    • Molecular Signal Processing
      • Secretariat & All Staff
      • Technical Resources
      • Publications
      • Research Groups
        • Nutrient Sensing
        • Symbiosis Signaling
        • Jasmonate Signaling
    • Bioorganic Chemistry
      • Secretariat & All Staff
      • Technical Resources
      • Publications
      • Research Groups
        • Bioactives
        • Natural Products & Metabolomics
        • Biotechnology
        • Biofunctional Synthesis
        • Computational Chemistry
        • Data & Resources
    • Biochemistry of Plant Interactions
      • Secretariat & All Staff
      • Technical Resources
      • Publications
      • Research Groups
        • Calcium-dependent Protein Kinases
        • Cellular Signaling
        • Nuclear Processes in Plant Defense
    • Cell and Metabolic Biology
      • Secretariat & All Staff
      • Technical Resources
      • Publications
      • Research Groups
        • Glandular Trichomes and Isoprenoid Biosynthesis
        • Jasmonate Function & Mycorrhiza
        • Phenylpropanoid Metabolism
        • Synthetic Biology
    • Independent Junior Research Groups
      • Research Groups
        • Receptor Biochemistry
    • Program Center MetaCom
      • Secretariat & All staff
      • Publikationen
      • Our Equipment
      • Research Groups
        • Metabolomics Facility
        • MetaCom Analytical Laboratory
        • Computational Plant Biochemistry
        • Biochemical Genetics of Metabolic Plasticity
    • Trenner 1
    • Publications
    • Good Scientific Practice
    • Research Funding
    • Trenner
    • Networks and Collaborative Projects
      • Collaborative Projects as Coordinator
        • Completed Projects as Coordinator
      • Collaborative Projects as Partner
        • Completed Projects as Partner
      • Networks
    • Symposia and Colloquia
      • Lectures
        • IPB Seminars
      • Leibniz Plant Biochemistry Symposia
    • Trenner
    • Alumni Research Groups
      • Research Groups
        • Auxin Signaling
        • Bioorganic Chemistry
        • Designer Glycans
        • Jasmonate Mode of Action
        • Protein Recognition and Degradation
        • Regulatory RNAs (MLU-associated group)
        • Signal Integration
        • Ubiquitination in Immunity
        • Cellular Coordination

Advanced Search

  • Type of publication
    • Publication 1
  • Year
    • 2019 1
  • Journal / Volume / Preprint Server Sorted by frequency and by alphabetical order
    • bioRxiv 7
      Plant Physiol. 6
      0 5
      Int. J. Mol. Sci. 5
      Methods Mol. Biol. 5
      Molecules 5
      New Phytol. 5
      Bioorg. Chem. 3
      Fitoterapia 3
      J. Exp. Bot. 3
      Metabolites 3
      Phytochemistry 3
      Plant J. 3
      Proc. Natl. Acad. Sci. U.S.A. 3
      Sci. Rep. 3
      Anal. Chem. 2
      Angew. Chem. 2
      Angew. Chem. Int. Ed. 2
      Eur. J. Med. Chem. 2
      Expert Opin. Ther. Pat. 2
      Food Chem. 2
      PLOS ONE 2
      Plants 2
      Trends Biochem. Sci. 2
      Trends Plant Sci. 2
      ACS Synth. Biol. 1
      Adv. Exp. Med. Biol. 1
      Adv. Synth. Catal. 1
      Anal. Bioanal. Chem. 1
      Annu. Rev. Plant Biol. 1
      Anticancer Res. 1
      Appl. Environ. Microbiol. 1
      BIOspektrum 1
      BMC Bioinformatics 1
      Beilstein J. Org. Chem. 1
      Biochem. Syst. Ecol. 1
      Bioconjugate Chem. 1
      Bioinformatics 1
      Biol. Commun. 1
      Bioorg. Med. Chem. 1
      Chem. Nat. Compd. 1
      Chem.-Eur. J. 1
      ChemRxiv 1
      Chemoecology 1
      Curr. Biol. 1
      Data Intell. 1
      Ecol. Evol. 1
      Environ. Exp. Bot. 1
      Environ. Microbiol. 1
      Environ. Sci.: Processes Impacts 1
      Exp. Cell Res. 1
      FEBS J. 1
      Food Chem. Toxicol. 1
      Front. Neurosci. 1
      Front. Plant Sci. 1
      Fungal Genet. Biol. 1
      GigaScience 1
      Insect Biochem. Mol. Biol. 1
      Int. Mater. Rev. 1
      Inventions 1
      J. Adv. Res. 1
      J. Agr. Food Chem. 1
      J. Biol. Chem. 1
      J. Cell. Mol. Med. 1
      J. Chem. Soc. Pakistan 1
      J. Ethnopharmacol. 1
      J. Mass Spectrom. 1
      J. Pharm. Biomed. Anal. 1
      J. Serb. Chem. Soc. 1
      Mater. Res. Express 1
      Mater. Sci. Eng. C-Mater. Biol. Appl. 1
      Metabolomics 1
      Mol. Imaging Biol. 1
      Mol. Pharmacol. 1
      Mol. Plant 1
      Nat. Plants 1
      New Biotechnol. 1
      Nucleic Acids Res. 1
      Org. Lett. 1
      PLOS Pathog. 1
      Pharmaceutics 1
      Pharmazie 1
      Phytomedicine 1
      Plant Biotechnol. J. 1
      Plant Cell 1
      Plant Cell Physiol. 1
      Plant Mol. Biol. 1
      React. Funct. Polym. 1
      Recent Pat. Anti-Canc. Drug Discov. 1
      Skin Pharmacol. Physiol. 1
      Sustain. Dev. Biodivers. 1
      Synform 1
      Top. Anti-Cancer Res. 1
      Trop. J. Nat. Prod. Res. 1
  • Author Sorted by frequency and by alphabetical order
    • Cousins, I. T. 1
      Ruttkies, C. 1
      Schymanski, E. L. 1
      Sha, B. 1
      Wang, Z. 1
  • Year
  • Type of publication
Search narrowed by: Year: 2019 Journal / Volume / Preprint Server Sorted by frequency and by alphabetical order: Environ. Sci.: Processes Impacts Remove all filters
Displaying results 1 to 1 of 1.
  • Results as:
  • Print view
  • Endnote (RIS)
  • BibTeX
  • Table: CSV | HTML
Results per page:
  • 1

Publications

Sha, B.; Schymanski, E. L.; Ruttkies, C.; Cousins, I. T.; Wang, Z.; Exploring open cheminformatics approaches for categorizing per- and polyfluoroalkyl substances (PFASs) Environ. Sci.: Processes Impacts 21 1835-1851 (2019) DOI: 10.1039/C9EM00321E
  • Abstract
  • BibText
  • RIS

Per- and polyfluoroalkyl substances (PFASs) are a large and diverse class of chemicals of great interest due to their wide commercial applicability, as well as increasing public concern regarding their adverse impacts. A common terminology for PFASs was recommended in 2011, including broad categorization and detailed naming for many PFASs with rather simple molecular structures. Recent advancements in chemical analysis have enabled identification of a wide variety of PFASs that are not covered by this common terminology. The resulting inconsistency in categorizing and naming of PFASs is preventing efficient assimilation of reported information. This article explores how a combination of expert knowledge and cheminformatics approaches could help address this challenge in a systematic manner. First, the “splitPFAS” approach was developed to systematically subdivide PFASs (for eventual categorization) following a CnF2n+1–X–R pattern into their various parts, with a particular focus on 4 PFAS categories where X is CO, SO2, CH2 and CH2CH2. Then, the open, ontology-based “ClassyFire” approach was tested for potential applicability to categorizing and naming PFASs using five scenarios of original and simplified structures based on the “splitPFAS” output. This workflow was applied to a set of 770 PFASs from the latest OECD PFAS list. While splitPFAS categorized PFASs as intended, the ClassyFire results were mixed. These results reveal that open cheminformatics approaches have the potential to assist in categorizing PFASs in a consistent manner, while much development is needed for future systematic naming of PFASs. The “splitPFAS” tool and related code are publicly available, and include options to extend this proof-of-concept to encompass further PFASs in the future.

  • 1

Print

  • IPB Halle
  • News
  • Lectures
  • Publications
  • Public Tendering
  • IPB Remote & Mail
  • Imprint
  • Data Protection
  • Accessibility
  • Die Leibniz-Gemeinschaft
  • Wege zu einer pflanzenbasierten Wirtschaft
  • Martin-Luther Universität Halle
  • Erfolgsfaktor Familie
  • TOTAL E-QUALITY
  • Research
    • Research Mission and Profile

    • Molecular Signal Processing

    • Bioorganic Chemistry

    • Biochemistry of Plant Interactions

    • Cell and Metabolic Biology

    • Independent Junior Research Groups

    • Program Center MetaCom

    • Publications

    • Good Scientific Practice

    • Research Funding

    • Networks and Collaborative Projects

    • Symposia and Colloquia

    • Alumni Research Groups

  • Infrastructure
    • Databases and Tools

    • Technical Resources

    • Imaging Unit

    • Greenhouses and Phytochambers

    • Library Services

  • Institute
    • Organizational Chart

    • Management and Boards

    • Administration and Infrastructure

    • Energy Management

    • Diversity, Family and Equality

    • Public Tendering

    • Patents and Licensing

    • The IPB Welcoming Culture

    • Guest Houses

    • IPB Site Map

    • Brief IPB History

    • Alumni Network

  • Career
    • Data protection information for applicants

    • PhD Program

    • Postdocs

    • Berufsausbildung

  • Public Relations
    • News

    • News Ticker Science

    • Press Releases

    • IPB Pressespiegel

    • Lange Nacht, die Wissen schafft

    • IPB Newsletter

    • Printed / Information Material

    • Scientific Reports / Research Highlights

    • Events

    • Cover Art

    • Citizen Science: Pilzberatung

  • IPB Remote & Mail