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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
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
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