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7.4.1 – EC 279-365-5 – Acid Blue 225 & EC 267-224-0 – Acid Blue 260 - Category

Justifications and discussions

Category definition:
See section “1. HYPOTHESIS FOR THE CATEGORY APPROACH” of the attached report: “7.4.1 - EC 279-365-5 & EC 267-224-0 - Acid Blue 225 & Acid Blue 260 – Reasoning.pdf”.
Category description:
2. CATEGORY JUSTIFICATION:
See section “3. CATEGORY APPROACH JUSTIFICATION” of the attached report: “7.4.1 - EC 279-365-5 & EC 267-224-0 - Acid Blue 225 & Acid Blue 260 – Reasoning”.
Category rationale:
3. APPLICABILITY DOMAIN OF THE CATEGORY:
The choice of the target and the potential source substances that compose the category was based on a clustering method described in “7.4.1 - EC 279-365-5 & EC 267-224-0 - Acid Blue 225 & Acid Blue 260 - 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 sources Orasol Blau 761B (EC 414-110-5) and Reactive Blue FC 60866 (EC 414-040-5) were selected based on their similarity with the targets [Similarity Indexes range from 0.777 to 0.893] and the quality of the available data.
Moreover, a table containing the comparison between the physicochemical properties of targets and sources is reported in section “4. DATA MATRIX” of the attached report: “7.4.1 - EC 279-365-5 & EC 267-224-0 - Acid Blue 225 & Acid Blue 260 – Reasoning.pdf”.
The target and the source substances can be considered in the applicability domain of the category due to their high structural similarity [Similarity Index ≥ 0.777] and their similar physicochemical properties [see section “4. DATA MATRIX” of the attached report: “7.4.1 - EC 279-365-5 & EC 267-224-0 - Acid Blue 225 & Acid Blue 260 – Reasoning.pdf”].