3 (2012)ĪLTEX - Alternatives to animal experimentation: Vol. 4 (2012)Īlternative approaches for medical countermeasures to biological and chemical terrorism and warfareĪLTEX - Alternatives to animal experimentation: Vol. Towards tailored assays for cell-based approaches to toxicity testingĪLTEX - Alternatives to animal experimentation: Vol. This represents a strong support of read-across and (Q)SAR approaches in this area. Using a minimum similarity of 0.7 and simple classification by the closest chemical neighbor resulted in balanced accuracy from 73% over 737 substances to 100% at a threshold of 0.975 over 41 substances. Next, a dataset of 929 substances with at least one Draize study was mapped to PubChem to compute chemical similarity using 2D conformational fingerprints and Tanimoto similarity. The two best decision trees with up to three other GHS classifications resulted in balanced accuracies of 68% and 73%, i.e., in the rank order of the Draize rabbit eye test itself, but both use inhalation toxicity data (“May cause respiratory irritation”), which is not typically available. To evaluate whether other GHS categorizations predict eye irritation, we built a dataset of 5,629 substances (1,931 “irritant” and 3,698 “non-irritant”). The most reproducible outcomes were the results negative (94% reproducible) and severe eye irritant (73% reproducible). There was a 10% chance of a non-irritant evaluation after a prior severe-irritant result according to UN GHS classification criteria.
This allowed assessment of the test’s reproducibility based on all substances tested more than once. Dossiers contained 9,782 Draize eye studies on 3,420 unique substances, indicating frequent retesting of substances. Eye irritation hazard, for which the rabbit Draize eye test still represents the reference method, was analyzed. Public data from ECHA online dossiers on 9,801 substances encompassing 326,749 experimental key studies and additional information on classification and labeling were made computable.
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