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Environmental Chemoinformatics

Final Report Summary - ECO (Environmental Chemoinformatics)

The implementation of the new EU legislation concerning the registration, evaluation, authorization and restriction of chemicals (REACH) requires demonstration of the safe manufacture of chemicals and their safe use throughout the supply chain. REACH demands development of new in vitro tests and replacement of animal experiments wherever possible by alternative methods. These goals are not achievable without well-trained personnel with a broad expertise and knowledge in both computational and experimental areas of the environmental sciences.

The primary objective of Marie Curie Initial Training Network Environmental Chemoinformatics (ECO) was to contribute to the education of such a group of scientists. To achieve this goal the ECO consortium provided teaching to the fellows using expertise and knowledge of its partners in various complementary, computational and experimental areas of the environmental sciences. This was implemented by organizing thematic schools and a final closing conference, providing on-line courses, providing complementary skills training as well as stimulating the fellows’ participation in conferences and practical courses as well as requiring fellows to take secondments. The website of ECO provides comprehensive information about the program, fellows, events, publications and reports.

The research of the network was focused towards several problems important for the successful use of the chemoinformatics and experimental methods in REACH. These problems were used as research topics of PhD theses for 12 Long Term Fellows (LTFs), who were each hired for 36 months. The fellows were selected from about 370 international candidates during the recruitment meeting in March 2010. The network also offered 28 short-term fellowships (STFs) with durations of 3 to 12 months. These fellowships were awarded by the General Assembly during the whole project period. STFs were employed on the same basis as LTFs but normally received training in one of the specialized topics in the environmental chemoinformatics area. In summary, the ECO trained fellows coming from 20 different countries. Eighteen fellows were female scientists.

A considerable attention was devoted to the close interaction of the ECO network with private sector and authorities. The involvement of the industry in the training program included invited lectures and courses during events organized by ECO, on-site visits of industrial facilities, secondments as well as research work towards common scientific publications. This allowed fellows to gain a deeper insight of possible professional perspectives and to build networks of contacts important for their careers. All LTFs and several STFs had one or several secondments with ECO partners including those from the private industrial sector or/and authorities. Altogether 21 secondments were implemented.

The scientific work of the fellows was supervised by the respective project leaders. It was documented in quarterly progress reports and final reports. LTFs participated in six winter and summer schools (STFs participated to schools during their fellowships) and all fellows were invited to participate in the final closing conference. The schools provided training in different REACH-related topics, covering experimental approaches, in-silico as well as in-vitro and in-vivo methods. Each school had a duration of one to two weeks. The schools comprised both theoretical and practical courses offered by leading scientists from the organization of project participants and associated partners as well as by the invited guest scientists. The invited lectors provided specialized courses in their areas of scientific expertise, e.g. training in using the OECD QSAR toolbox, shared their experience on the use of chemoinformatics methods in REACH, contributed to advanced course on the use of Partial Least Squares (PLS), provided practical training in statistical R language as well as in advanced machine learning methods, etc. The invited lectures included leading university professors and members of the International Academy of Mathematical Chemistry, scientists from SME and large industrial companies, employees of consulting companies and international organizations, such as ECHA and JRC as well as participants from the partners’ projects. Their participation was crucial for the success of the schools and of the ECO network.

Moreover, during the schools the fellows also participated in practical field experiments or/and had visits to the industrial labs and modern experimental facilities. The topics of the individual schools and their detailed programs are available on the web site of the project. The Schools were open to external participants who took part in the same activities as the fellows themselves.

The ECO fellows also had courses on various complementary soft skills, e.g. scientific writing, IP rights, scientific management, etc. Majority of these courses were delivered by the invited guests who are professionals working in the respective area of the course (e.g. employee of technology transfer organization) or deliver courses as part of their professional business activities. The fellows were also stimulated to take additional training in their specialized areas of research and interests according to their individual Carrier Development Plans. The examples of the individual courses taken by fellows include a workshop in Intellectual Property and Patenting rights offered by the European Patent Academy, school in bioinformatics, SimCYP workshop on Physiologically Based PharmacoKinetic modeling (PBPK), a modern statistical course on variable selection, etc.

In addition to the aforementioned activities, the network also offered a regularly online training using on-line web conferencing tools. The participation in this training was obligatory for all fellows. The topics of the training courses were published on the webpage in advance. The participation to the on-line training was opened to the external scientists.

All fellows finished their fellowship successfully. Two LTFS already completed their PhD theses while three fellows have submitted their theses and are expected to have examination at the beginning of the next year (2014). Because of national rules six LTFs have an additional year of training and will finish their projects next year (2014). One of the fellows became a CEO of eADMET GmbH, a chemoinformatics company, which was formed as a spin-off of the project coordinator’s group. He is expected to finish his PhD in 2014 too. Two fellows who completed their PhDs, have joined the Environmental Protection Agency (EPA) in the US as well as Consultancy for Environmental and Human Toxicology and Risk Assessment (CEHTRA) consulting company in France, respectively. About half of the STFs were already enrolled in PhD programs at their host institutes before starting their fellowships. Another 8 STFs joined PhD programs after finishing their fellowships. Four STFs have already received their PhDs from the respective Universities.

The scientific results of ECO were published in 30 publications in journals, two papers in conference proceedings and two articles in books. Additionally eight peer-reviewed publications are accepted and are in press, six papers are submitted and another eight publications are in preparation. The ECO fellows participated in conferences, seminars and workshops by contributing 114 oral and poster presentations, as summarized on the web site of the project.

The ECO fellows contributed to modeling the biotransformation and toxicity of chemical compounds, developed new models for environmental endpoints (e.g. acute toxicity against aquatic species, biodegradability and bioaccumulation of chemical compounds, etc.), contributed to the understanding of the toxicity of nano-materials, developed methods to identify applicability domain of models, elaborated new experimental design methods to decrease the number of experimental tests, contributed to the methodology for modeling of chemical mixtures, developed on-line tools for exemplification of fate and hazard assessment of chemical compounds, etc. The results of these studies can allow wider use of chemoinformatics methods for the environmental risk assessment by chemical industry, consultancies and authorities.

The ECO fellows also contributed to the development of the On-line Chemical Modelling Environment (OCHEM) platform ( web site. They uploaded several tens of thousands of data records with different environmental endpoints, implemented and contributed new data analysis algorithms, as well as developed and published QSAR and QSPR models. These contributions are available on the OCHEM web site and can be used by scientists from the industry, academia, or/and from the regulatory agencies working in the environmental protection area. The commercial version of the OCHEM platform will be distributed by eADMET GmbH, thus providing sustainability of the dissemination of the project results and supporting the further development of the tools after the end of the ECO project.