QSAR. Alternative methods of data generation

Qsars

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP MODELS

(QSAR models) are regression or classification models that can be used to predict the physicochemical, toxicological and environmental fate properties of substances.
Data generated by QSAR models have a number of applications in chemistry and pharma sectors (REACH, Biocides, Cosmetics, Plant Protection Products) or for the screening of substance properties and (eco)toxicity profiles.

Animal welfare, testing cost and time reduction:
The use of non-testing methods reduces the extent of experimental assays and addresses financial and animal welfare concerns.

Since the beginning of the 2000s, the application of (Q)SARs has shifted towards regulatory use (as replacements or supporting information rather than as screening tools). The EU REACH regulation, and to an extent, the 7th Amendment to the Cosmetics Directive have been significant drivers.

REACH legislation explicitly expresses the possibility of data generation for the registration of substances without the need for experimental assays. According to Annex XI of the REACH regulation (Q)SARs may be used instead of testing when the following conditions are met:

  • results are derived from a (Q)SAR model whose scientific validity has been established,
  • the substance falls within the applicability domain of the (Q)SAR model,
  • results are adequate for classification and labelling purposes and/or risk assessment, and
  • adequate and reliable documentation of the applied method is provided.

Numerous ECHA guidance on information requirements recommends the use of (Q)SAR models. Generated (Q)SAR data is also useful for chemical categories grouping. It helps justification of the extrapolation of data (read-across), between substances with similar characteristics allowing prediction of the physico-chemical, toxicological and/or ecotoxicological properties.

In the pharmaceutical regulatory framework, the ICH M7 Assessment and Control of DNA Reactive (Mutagenic) Impurities in Pharmaceuticals to Limit Potential Carcinogenic Risk indicates the use of QSARs as a first tiered evaluation.

QSAR TECHNICAL SERVICES
Quantitative structure–activity

TECHNICAL SERVICES

REACH Monitor offers services of prediction of different substance properties by using OECD QSAR Toolbox and other tools:

  • Data generation for different regulations: REACH, Biocides, Cosmetics, Plant Protection Products, screening of pharmaceutical impurities.
  • Justification of read-across according to ECHA guidance.

The OECD QSAR Toolbox is permanently under continuous development and updates with new databases and functionalities.

For details of our services with the OECD QSAR Toolbox please contact us at: [Contact form]. We can offer you a prediction of different properties of a chemical, o services in read-across or categorization which are applicable for REACH, Biocides, Cosmetics, Plant Protection Products.

Since 2008 REACH Monitor is co-organizing the only official OECD QSAR Toolbox training. For more details and information on incoming training, please go to: [training section].