Q-SAR software to measure organic dye properties

Published:  19 November, 2013

An agreement has been reached between commercial company, REACH&Colours Italia from Milan and the Università degli Studi di Milano - Bicocca (UNIMIB) with the aim of developing new software specifically for capturing structural and complex data of organic dyes.

The data is stored on a database and is compared with a library of other dyes to determine the toxicological effects. 

The new Q-SAR software is able to model the quantitative relationship between the molecular structure and specific properties of dye molecules.

REACH&Colours, together with REACHMastery consulting, is the technical and administrative manager of three European REACH Dye Consortia, which include multinational companies in the dye sector. The Consortia has carried out a number of toxicological and eco-toxicological studies on dyes including for the leather industry.

Existing studies (around 6000) and new studies performed by Consortia Members for the REACH registration will include the analysis of more than 600 dyes by May 2018. It is now possible to build a sound database, which is continuously updated and implemented. The database is the key feature of the new software where calculations predict reliable estimations of the effects that similar substances to those contained in the database, could produce on humans and the environment. These predictions remove the need of performing new studies, saving test animal lives, time and reducing costs.

In agreement with the REACH regulations and the guidelines provided by the European Chemicals Agency, ECHA, Professor Roberto Todeschini and his Chemometrics and Q-SAR research team at the university have been studying and implementing new calculations, based on structural similarities, analysed through new molecular models of classification.

Existing software is not able to model ionic complex structures of organic dyes and therefore it cannot produce reliable results. The high quality experimental data provided by the database that REACH&Colours Italia has implemented, Prof. Todeschini’s group is now developing a new Q-SAR software for the evaluation of the dyestuff properties, overcoming the problems of the existing software and supply valuable information for the identification of the potentially dangerous substances.

For further information visit: www.reachcolours.it

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