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EC number: 252-091-3 | CAS number: 34562-31-7
No evidence of dermal sensitisation
3.2 Algorithm (OECD Principle 2):
a. Model or submodel name: SKIN_LLNA_W(weak sensitizers (LLNA EC3<100%)
b. Model version: 188.8.131.52.587.500
c. Reference to QMRF:
d. Predicted value (model result): POSITIVE
e. Predicted value (comments): The compound is predicted to be POSITIVE. Possible outcomes are Negative, Marginal, Positive, Inconclusive and Out of Domain. The test chemical is predicted to be positive because positive structural alerts were identified.
a. Model or submodel name:SKIN_LLNA_M(moderate sensitizers (LLNA EC3<10%)
b. Model version:184.108.40.206.189.400
d. Predicted value (model result):NEGATIVE
e. Predicted value (comments):The compound is predicted to be NEGATIVE. Possible outcomes are Negative, Marginal, Positive, Inconclusive and Out of Domain. The test chemical is predicted to be negative because no positive alert was found in it.
a. Model or submodel name: SKIN_LLNA_X(extreme sensitizers (LLNA EC3<1%)
b. Model version: 220.127.116.11.587.600
d. Predicted value (model result): NEGATIVE
e. Predicted value (comments): The compound is predicted to be NEGATIVE. Possible outcomes are Negative, Marginal, Positive, Inconclusive and Out of Domain. The test chemical is predicted to be negative because no positive alert was found in it.
The substance was tested using the OECD (Q)SAR toolbox, with a finding of no structural alerts for most dermal sensitisation endpoints.
There are no known substances with similar chemical structure and data available on skin sensitisation or other toxicological findings. In vitro testing for dermal sensitisation for this substance was not feasible, as the log P > 3.5 makes the results of the OECD 442D (KeratinoSense) and OECD 442E (h-CLAT) unable to be interpreted (if negative). The OECD 442C (DPRA) showed a low degree of protein binding to Cys but not to Lys (Fleet, 2018). This substance was then placed in a LLNA protocol, but this was discontinued after animals were unable to tolerate the dose-range finding study. Commercial computer modeling was undertaken, using 3 models for the LLNA based on potency (weak, moderate and extreme), and for allergic contact dermatitis (ACD). The substance was found to be positive for weak sensitisers, consistent with and possibly measuring the same cysteine binding event as in the DPRA. No alerts were found in the models for moderate or extreme sensitisers. The substance was out of the applicability domain of the ACD model. The conclusion is that the substance is not a skin sensitiser.
As there are no data available on skin sensitisation nor is it technically feasible to generate this data, and given that computer models examining substance substructures fail to produce predictions that the substance would be a dermal sensitiser, the criteria for classification as a skin sensitiser according to Regulation EC No. 1272/2008 are not met and the substance is not classified.
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