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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
eye irritation
Remarks:
other: QSAR prediction
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: No experimental results with laboratory animals are available, but the in silico study is well documented and results are calculated according to validated prediction tools: ACD/Tox Suite and 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 available
Principles of method if other than guideline:
ACD/Tox Suite lists all the rules that are applicable and are used in the calculation, it highlights the structural fragments corresponding to the listed rules on the molecule of interest and it provides a list of similar structures from the training set with the experimental values of their standard Draize test result and references.
Toxtree predicts skin irritation based on physicochemical property exclusion rules and structural inclusion rules.
GLP compliance:
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

Test animals / tissue source

Species:
rabbit

Results and discussion

Any other information on results incl. tables

ACD/ToxSuite predicts the five biliary acids POSITIVE since carboxyacids without basic groups in the molecule are usually irritating to the rabbit's eye. Toxtree did NOT identify any structural alerts for skin irritation but, following a precautionary principle, the five biliary acids are considered POTENTIALLY IRRITANT for eyes.

Applicant's summary and conclusion

Interpretation of results:
other: potentially irritant
Remarks:
Criteria used for interpretation of results: other: QSAR prediction
Conclusions:
12-ketochenodeoxycholic acid is considered to be potentially irritant to the eyes.
Executive summary:

ACD/ToxSuite predicts the five biliary acids POSITIVE since carboxyacids without basic groups in the molecule are usually irritating to the rabbit's eye. Toxtree did NOT identify any structural alerts for skin irritation but, following a precautionary principle, the five biliary acids are considered POTENTIALLY IRRITANT for eyes.