QSAR FOR DYES

REACH&Colours Italia

19 Dec 2014

Milan, November 24, 2014 - REACH&Colours Italia and Milano Chemometrics and QSAR Research Group (University of Milano-Bicocca) have partnered to produce a new software (http://michem.disat.unimib.it/chm/projects/projects.htm) to predict specific toxicological and environmental properties of dyes on the basis of a Quantitative Structure-Activity Relationship (QSAR) approach.

The first step for developing this software has been to collect about 4,000 scientific studies of dye properties owned by the most important dye producers, which are members of the three European Dyes REACH Consortia.

Initially, three selected endpoints were designated for the statistical analysis, that is, in-vitro gene mutation study in bacteria (Ames test), skin sensitization and acute fish toxicity. The QSAR models were calculated on a structural similarity approach with the addition of specific alerts to prevent false positives or negatives. The outcome of the models consists of the estimated endpoint for a substance (target) along with its degree of reliability quantified by the number of similar substances and the average of their similarity to the target. The models were developed and validated according to the OECD principles and REACH requirements for QSAR.

The new models were evaluated in comparison with already existing QSAR models for the selected endpoints and the obtained results were satisfactory in terms of both specificity and sensitivity (85% for Ames test, 91% for skin sensitization, and 79% for fish toxicity). In particular, the proposed models were able to broaden the Applicability Domain of QSARs towards disconnected structures that typically characterize dyes, overcoming the limitations of the existing QSAR models, which cannot predict most of the dyes, being calibrated on really different sets of molecules.

REACH&Colours Italia presented the project at the 9th World Congress on Alternatives and Animal Use in the Life Sciences and has been contacted by ECVAM (European Centre for the Validation of Alternative Methods, JRC, Ispra) and ECOPA (the European Consensus-Platform for Alternatives) for possible cooperation.

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