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EC number: 947-988-8 | CAS number: -
This study was designed to generate in silico (non-testing) genotoxicity data as Salmonella in vitro mutagenicity for 2,2′-Thiodiethanethiol (DMDS). A reliability score of 2 was assigned, since results were derived from a valid QSAR model with adequate and reliable documentation/justification.
The Leadscope QSAR Genetic Toxicity - Salmonella v3 model, implemented in Leadscope Model Applier (version 2.2), was employed. This QSAR model estimates the probability that a compound will result positive in the Ames test. Leadscope results include a mutagenicity prediction (positive, negative or not in domain), a positive prediction probability and two parameters which assess model applicability domain, i.e. Model Features Count and 30% Similarity Training Neighbours Count.
Leadscope predicted the target as negative for Salmonella in vitro mutagenicity, based on a positive prediction probability of 0.20. The target compound was included in the applicability domain of the model since 1 model features and 9 analogues with a similarity >30% were identified in the training set. Despite the limited similarity (<50%), it is worth noting that both of the two most similar analogues hold the –SH group as in the target DMDS, along with negative experimental results.
The prediction was assessed as moderately reliable, and adequate for regulatory purposes.
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