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Suitable in silico prediction

means a prediction of the hazard characteristics of an industrial chemical using a computational approach (either a quantitative prediction or a prediction indicating the absence or presence of alerting groups) for which all of the following apply: 

  • the prediction is for the industrial chemical itself 
  • the in silico model used for the prediction is listed in Appendix 8.2 of the Categorisation Guidelines as acceptable for the hazard characteristic 
  • the industrial chemical is within the chemical space for which the in silico model gives reliable predictions (the applicability domain) - the model applicability could be in relation to any of:
    • (sub)structures present in the training set 
    • a range of molecular descriptors 
    • metabolites/degradation products 
    • mechanisms of action 
    • the guidelines, instructions and parameters for the in silico model have been followed in order to get the prediction 
    • the industrial chemical is not any of the following types of chemicals:
      • UVCB substance
      • polymer
      • surfactant
      • inorganic chemical 
      • organometallic chemical 
      • a chemical that is a solid or in a dispersion at the time of introduction, and consists of solid particles in an unbound state or as an aggregate or agglomerate, where at least 50% (by number size distribution) of the particles have at least one external dimension in the nanoscale, and is not soluble
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