Registration Dossier
Registration Dossier
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EC number: 235-628-6 | CAS number: 12392-64-2
Categories
- Category name:
- 6.1.5 - CLUSTER 10
Justifications and discussions
- Category definition:
- The choice of the targets that compose the category and the potential sources was based on a clustering method described in 6.1.5 - Cluster 10 - ClusteringMethod.pdf (see paragraph 3 “APPLICABILITY DOMAIN OF THE CATEGORY”).
A category approach can be supported for all the members of the cluster 10 as the target substances (Acid Black 107 - EC 944-038-4; Acid Black 194-172 - EC 260-906-9; Acid Blue 158 - EC 275-033-9; Acid Blue 193 - EC 235-628-6) are diazo dyes characterized by high structural similarity (cluster similarity = 0.848)1. All the targets are metal complexes with chromium ions (III) and share common functional groups (naphthalene, sulfonate, phenol, diazo bond) (see ANNEX 1 and ANNEX 2). Even if some difference is present (i.e., the nitro groups present only in the targets Acid Black 107 - EC 944-038-4 and Acid Black 194-172 - EC 260-906-9) the significant number of common functional groups present in their structure makes the category sufficiently robust. All the targets are characterised by a high value of water solubility (WS) that ranges within one order of magnitude (see data matrix table). The nearest neighbour compounds identified as source substances are the Mordant Black 11 - EC 217-250-3, the Direct Blue 71 - EC 288-529-5, and the Acid Orange 7 - EC 211-199-0. All are characterised by a good/high similarity index with the targets (similarity between 0.655 and 0.968). All the relevant functional groups present in the target compounds are also present in the sources. From the QSAR Toolbox 4.4.1., all the relevant profilers for the targets are similar to those of the source substances (see ANNEX 2). No functional groups are present in the targets and not in the sources. - Category description:
- See 2 CATEGORY JUSTIFICATION, file 6.1.5 - CLUSTER 10 - Reasoning.pdf
- Category rationale:
- As reported above, the choice of the targets and the potential sources for this category was based on the clustering method described in 6.1.5 - Cluster 10 - ClusteringMethod.pdf. This method allows to calculate the similarity of each potential source with the targets and the similarity among the targets. The comparison between two molecules is based on the Tanimoto Coefficient that compares the Daylight fingerprints (as calculated in Python by RDKit) of the two molecules.
In this case, among the pool of potential sources (the ones with a reliable value for the endpoint of interest) the source EC 419-670-4 - Black KK 80805 was selected based on its similarity with the targets as it shows a good structural similarity to all the targets (all the relevant functional groups present in the target compounds are also present in this source), even if the value of similarity index obtained was moderately low (similarity between 0.462 and 0.52).
The target and the source substances can be considered in the applicability domain of the category due to their high structural similarity
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