In the Spotlight
Highlights from the 13th International Workshop on Quantitative Structure-Activity Relationships (QSARs)
About 100 participants attended the 13th (Q)SAR Workshop. These workshops are held biennially, and actually cover a broader scope than suggested by the title “Environmental Sciences”. In recent years, following the publication of the White Paper for REACH, the session on the regulatory application of (Q)SARs for both human health and environmental endpoints has grown significantly. This year was no exception and interestingly, there appeared to be a greater presence from Regulatory Agencies (though perhaps fewer Industry participants). Individuals from the Swedish Chemicals Agency, the Danish EPA, Health & Environment Canada, BfR (Germany), US EPA and US FDA, to name just a few, were present.
The makeup of participants was largely an even mix of North Americans and Europeans but also included some from further afield including Korea and China. Meeting participants have typically included a core group of (Q)SAR developers, though this year saw a broader spread of experts (predominantly from Academia) and end-users.
This year’s programme began with an afternoon session of keynote speakers including Dr. Maurice Zeeman (US EPA), Dr. Al Leo (BioByte Corp), Prof. Terry Schultz (University of Tennessee/OECD) and Dr. Klaus Kaiser (Terrabase). The main workshop started the following day and comprised 4 main topics — physchem property prediction, ecotoxicity and human health (Q)SARs, applicability domain issues and regulatory use of (Q)SARS. There was one final session of miscellaneous topics. Poster viewing was open throughout the entire workshop though interest appeared somewhat weak, perhaps owing to the lack of dedicated poster sessions.
Four main highlights stood out for me. The first was the recent developments/improvements to the US EPA’s suite of tools due for release this month — in particular updates to the EpiSuite programs including Ecosar, BCFWin, KOWWIN, PCKOC. The second was an excellent presentation given by Dr. Ann Richard on the ToxCast Project (see earlier post on Alttox.org). The possibilities of developing data linkages between old biology (standard in vivo toxicity results) and new biology (HTS data) together with chemical information is extremely exciting — watch out for the release of ACToR this Autumn which should help in the search and retrieval of toxicity information. [ACToR (Aggregated Computational Toxicology Resource) is a tool being developed within the EPA National Center for Computational Toxicology (NCCT) to manage large scale sets of assay and toxicology data on chemicals of interest to the EPA. These include pesticide active and inert ingredients, High Production Volume (HPV) chemicals, drinking water contaminants and other environmental chemicals.] There were interesting insights being investigated in the area of mechanistic category/read-across development for aquatic toxicity and skin sensitisation arising from the DEFRA LINK project and OSIRIS (of note were presentations given by Prof. Mark Cronin, Dr. Steven Enoch, Dr. Mark Hewitt and Dr. Aynur Aptula). Finally, the status of the OECD Toolbox and the proposed developments for next phase were described by both Professors Terry Schultz and Ovanes Mekenyan.
The session on regulatory use of (Q)SARs was dominated by a special session on “in silico profiling” chaired by Dr. Philip Lee (DuPont) and Dr. Andrew Worth (European Commission). This provided a good overview of experiences and perspectives from a spectrum of stakeholders—from software developers, to regulatory agencies to industry.
The (Q)SAR 2008 workshop continues to serve as an useful forum to learn and discuss recent developments and applications of (Q)SAR methods. The proceedings of the workshop will be published in the SAR and (Q)SAR in Environmental Sciences journal, which is edited by Dr. James Devillers of CTIS, France.
The next Workshop in this series will be hosted by Kannan Krishnan (see Dr. Krishnan’s commentary on The Way Forward) in May/June 2010 in Montreal, Canada – the focus will be on (Q)SAR and Toxicokinetics.