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New computational methods in chemical safety assessment: JRC's EURL ECVAM at QSAR2014

News details
Jun 24, 2014

Milan, 16-20 June 2014

The 16th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2014) was organised in June 16-20, 2014 at the IRCCS - Istituto di Ricerche Farmacologiche “Mario Negri”, Milan, Italy (see QSAR2014 Programme).

Structure-activity relationships and quantitative structure-activity relationships, collectively referred to as (Q)SARs, are simplified mathematical representations of complex chemical-biological interactions that can be used to predict the physicochemical and biological properties of molecules. They can take various forms of various complexity and either be qualitative or quantitative.

The QSAR Workshop series, inaugurated in 1983, brings together scientists developing and using (Q)SARs to explain the behaviour of chemicals in environment and living organisms. The 2014 edition was aimed at building common understanding and solutions in explaining the influence of chemical structure on various physical, chemical and biological endpoints, as well as in understanding chemical processes, with the presentation of novel and emerging research results, lively discussions and exchange of experience.

Paini_QSAR2014The Joint Research Centre's EURL ECVAM (European Union Reference Laboratory for Alternatives to Animal Testing) contributed to QSAR2014 with three scientific communications.

On 16th June, Maurice Whelan (Head of EURL ECVAM) gave an opening lecture on 'Using Adverse Outcome Pathways to guide the design of computational models and integrated testing strategies for the hazard assessment of chemicals'.

On 19th June, two EURL ECVAM scientists presented their ongoing work during a session dedicated to 'QSAR and Cosmetics':

  • Alicia Paini ('In vitro to in vivo extrapolation in the assessment of chemical safety – a case study on caffeine-containing cosmetics') described how the IVIVE (in vitro-in vivo extrapolation) approach was implemented for caffeine by using in silico tools, such as Physiologically Based Kinetic models (PBKM) and the virtual cell based model, linking kinetic to dynamics and extrapolation from in vitro experiments to in vivo exposure;
  • David Asturiol gave a presentation entitled 'Predicting skin phototoxicity from electronic transitions'. Phototoxicity has been usually predicted from HOMO-LUMO gap calculations. Dr. Asturiol presented a new method which improves the prediction of phototoxicity. This method, developed at the Joint Research Centre, is easily implementable and is expected to be available soon.

See also:

Images: a) logo of the workshop; b) A. Paini during her presentation.