Call for Abstracts for ACS Spring 2018 Symposium ” Applications of Cheminformatics to Environmental Chemistry”

20 Sep

Grace Patlewicz and I have the pleasure of hosting a symposium at the Spring 2018 ACS National Meeting in New Orleans as outlined below. We believe that a presentation from you would enhance the line-up for the gathering and encourage you to consider our invitation. Our expectations are that we will have a full day of stimulating presentations and discussions regarding the application of cheminformatics to Environmental Chemistry. We sincerely hope you will consider our invitation and  submit an abstract to the CINF division listed at  Please confirm your intention to participate via email. Thank you in advance.

 Applications of Cheminformatics to Environmental Chemistry

Cheminformatics and computational chemistry have had an enormous impact in regards to providing environmental chemists access to data, information and software tools and algorithms. There is an increasing number of online resources and software tools and the ability to source data, perform real time QSAR prediction and even read-across analyses online is now available. Environmental scientists generally seek chemical data in the form of chemical properties, environmental fate and transport or toxicity-based endpoints. They also search for data regarding chemical function and use, information regarding their exposure potential, and their transformation in environmental and biological systems. The increasing rate of production and release of new chemicals into commerce requires improved access to historical data and information to assist in hazard and risk assessment. High-throughput in vitro and in silico analyses increasingly are being brought to bear to rapidly screen chemicals for their potential impacts and interweaving this information with more traditional in vivo toxicity data and exposure estimation to provide integrated insight into chemical risk is a burgeoning frontier on the cusp of cheminformatics and environmental sciences.

This symposium will bring together a series of talks to provide an overview of the present state of data, tools, databases and approaches available to environmental chemists. The session will include the various modeling approaches and platforms, will examine the issues of data quality and curation, and intends to provide the attendees with details regarding availability, utility and applications of these systems. We will focus especially on the availability of Open systems, data and code to ensure no limitations to access and reuse.

The topics that would be covered in this session are, but are not limited to:


  • Environmental chemistry databases
  • Data: Quality, Modeling and Delivery
  • Computational hazard and risk assessment
  • Prioritizing environmental chemicals using screening and predictive computational tools
  • Standards for data exchange and integration in environmental chemistry
  • Implementations of Read-across prediction
  • Adverse Outcome Pathway data and delivery


Please submit your abstracts using the ACS Meeting Abstracts Programming System (MAPS) at  General information about the conference can be found at  Any other inquiries should be directed to the symposium organizers:

Antony J. Williams and Grace Patlewicz, National Center for Computational Toxicology, Environmental Protection Agency, Research Triangle Park, Durham, NC

Emails: and


About tony

Founder of ChemZoo Inc., the host of ChemSpider ( ChemSpider is an open access online database of chemical structures and property transaction based services to enable chemists around the world to data mine chemistry databases. The Royal Society of Chemistry acquired ChemSpider in May 2009. Presently working as a consortium member of the OpenPHACTS IMI project ( This focuses on how drug discovery can utilize semantic technologies to improve decision making and brings together 22 European team members to develop an infrastructure to link together public and private data for the drug discovery community. I am also involved with the PharmaSea FP7 project ( trying to identify new classes of marine natural products with potential pharmacological activity. I am also one of the hosts for three wikis for Science: ScientistsDB, SciMobileApps and SciDBs. Over the past decade I held many responsibilities including the direction of the development of scientific software applications for spectroscopy and general chemistry, directing marketing efforts, sales and business development collaborations for the company. Eight years experience of analytical laboratory leadership and management. Experienced in experimental techniques, implementation of new NMR technologies, walk-up facility management, research and development, manufacturing support and teaching. Ability to provide situation analysis, creative solutions and establish good working relationships. Prolific author with over a 150 peer-reviewed scientific publications, 3 patents and over 300 public presentations. Specialties Leadership in the domain of free access Chemistry, Product and project management, Organizational and Leadership development, Competitive analysis and Business Development, Entrepreneurial.
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Posted by on September 20, 2017 in Uncategorized


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