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EC number: 826-544-6 | CAS number: 29118-25-0
The present software provides the result indicating lack of effect for skin sensitization. However, this result is only based on the descriptors and cannot be supported by the evidence from the presence of structurally similar compounds. Thus, there is a high level of uncertainty.
To reduce this uncertainty, the results of this model have to be supported by other lines of evidence. In our case we also a second model present in VEGA, to increase reliability, and we also verified if on a mechanistic basis there were reasons indicating possible sensitization. For the mechanistic basis we used the OECD QSAR Toolbox. The OECD QSAR Toolbox reports that there is no alert found for Protein bonding by OASIS. In a previous study done by JRC (Mr David Asturiol) in collaboration with Istituto Mario Negri (Mrs Serena Manganelli) this profiler was the best one, compared with other profilers for skin sensitization present within the OECD QSAR Toolbox ( Internal data). To support the results of the QSAR model, the OECD QSAR Toolbox identifies for the target substance the possibility of SN2 according to the Protein binding by OECD. However, the energy of the binding between C and F is quite high, and the plausibility that this reaction occurs at the body temperature is quite limited.
Overall, considering that there are two QSAR models indicating lack of effect, and that the OECD QSAR Toolbox is aligned with the same conclusion on a mechanistic basis, as indicated by the OASIS profiler, these joined lines of evidence support the call for lack of skin sensitization.
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