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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
skin sensitisation
Remarks:
other: prediction by QSAR
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Skin sensitization has been estimated according to the results of to validated profilers for this endpoint: “Protein binding by OASIS” and “Skin sensitization alerts implemented by Toxtree”.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2011

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
“Protein binding by OASIS” and “Skin sensitization alerts implemented by Toxtree” are two profilers relevant for skin sensitization.
“Protein binding by OASIS” includes categories or chemical mechanism of protein binding particularly relevant for skin sensitization. Toxtree decision rule system identifies alerts for skin sensitization using a SMARTS pattern based approach. “Skin sensitization alerts” is based on the identification of structural alerts for skin sensitization as described in Enoch et al (Enoch SJ et al., SAR & QSAR Environ Res. 2008;19(5-6), 555-78).
GLP compliance:
not specified
Type of study:
not specified

Test material

Constituent 1
Chemical structure
Reference substance name:
3α,7α-dihydroxy-12-oxo-5β-cholan-24-oic acid
EC Number:
219-542-6
EC Name:
3α,7α-dihydroxy-12-oxo-5β-cholan-24-oic acid
Cas Number:
2458-08-4
Molecular formula:
C24H38O5
IUPAC Name:
3,7-dihydroxy-12-oxocholan-24-oic acid
Constituent 2
Reference substance name:
Ursodeoxycholic acid
EC Number:
204-879-3
EC Name:
Ursodeoxycholic acid
Cas Number:
128-13-2
IUPAC Name:
3,7-dihydroxycholan-24-oic acid
Constituent 3
Reference substance name:
Chenodeoxycholic acid
EC Number:
207-481-8
EC Name:
Chenodeoxycholic acid
Cas Number:
474-25-9
IUPAC Name:
3,7-dihydroxycholan-24-oic acid
Constituent 4
Reference substance name:
Cholic acid
EC Number:
201-337-8
EC Name:
Cholic acid
Cas Number:
81-25-4
IUPAC Name:
3,7,12-trihydroxycholan-24-oic acid
Constituent 5
Reference substance name:
3-α-hydroxy-7-oxo-5-β-cholan-24-oic acid
EC Number:
225-083-2
EC Name:
3-α-hydroxy-7-oxo-5-β-cholan-24-oic acid
Cas Number:
4651-67-6
IUPAC Name:
3-hydroxy-7-oxocholan-24-oic acid

Results and discussion

Any other information on results incl. tables

No structural alerts were identified for 12 -ketochenodeoxycholic acid.

Applicant's summary and conclusion

Interpretation of results:
not sensitising
Remarks:
Migrated information Criteria used for interpretation of results: expert judgment
Conclusions:
According to “Protein binding by OASIS”, all the target chemicals were classified as “no binding”, since they did not answer any of the categorization criteria. No structural alerts were identified for the five biliary acids according to “Skin sensitization alerts”. In fact no alerts were identified for acyl transfer agent, nor for a potential Michael acceptor, nor for Schiff base formation, nor for potential second-order nucleophilic aliphatic substitution reaction, nor for nucleophilic aromatic substitution reaction.
Thus, it was concluded that the five biliary acids are NOT SKIN SENSITIZER.
Executive summary:

“Protein binding by OASIS” and “Skin sensitization alerts implemented by Toxtree” are two profilers relevant for skin sensitization.

“Protein binding by OASIS” includes categories or chemical mechanism of protein binding particularly relevant for skin sensitization. Toxtree decision rule system identifies alerts for skin sensitization using a SMARTS pattern based approach. “Skin sensitization alerts” is based on the identification of structural alerts for skin sensitization as described in Enoch et al (Enoch SJ et al., SAR & QSAR Environ Res. 2008;19(5-6), 555-78).

According to “Protein binding by OASIS”, all the target chemicals were classified as “no binding”, since they did not answer any of the categorization criteria. No structural alerts were identified for the five biliary acids according to “Skin sensitization alerts”. In fact no alerts were identified for acyl transfer agent, nor for a potential Michael acceptor, nor for Schiff base formation, nor for potential second-order nucleophilic aliphatic substitution reaction, nor for nucleophilic aromatic substitution reaction.

Thus, it was concluded that the five biliary acids are NOT SKIN SENSITIZER.