Sodium cholate

Eye irritation

Administrative data

Endpoint:

eye irritation, other

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

See attached QPRF.
QMRF for this informatic tool (eye irritation edpoint) is not available. However, this informatic tool is widely used and reported in ECHA Practical Guide - How to use and report (Q)SARs, Version 3.1 (July 2016).

Data source

Reference

Reference Type:

other: QSAR

Title:

Derek Nexus 6.0

Year:

2017

Bibliographic source:

Derek Nexus is an expert knowledge-based software.

Materials and methods

Principles of method if other than guideline:

Derek for Windows - Eye Irritation
Derek Nexus 6.0 was released on 12 December 2017
QMRF for this informatic tool is not available. However, this informatic tool is widely used and reported in ECHA Practical Guide - How to use and report (Q)SARs, Version 3.1 (July 2016).
The scopes of the structure-activity relationships describing the eye irritation endpoint are defined by the developer to be the applicability domain for the model. Therefore, if a chemical activates an alert describing a structure-activity for eye irritation it can be considered to be within the applicability domain. If a compound does not activate an alert or reasoning rule then Derek makes a negative prediction.

Test material

Test material information

Constituent 1

Reference substance name:

Sodium cholate

EC Number:

206-643-5

EC Name:

Sodium cholate

Cas Number:

361-09-1

Molecular formula:

C24H40O5.Na

IUPAC Name:

sodium cholate

Test material form:

solid: crystalline

Specific details on test material used for the study:

Substances to be evaluated are cholic acid and its salt sodium cholate. As salts cannot be evaluated by QSAR tools and considering that the Sodium ion is not expected to produce effects, predictions for both substances were made on the non-disassociated form, i.e. cholic acid.
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C (cholic acid).

Results and discussion

In vitro

Results

Remarks on result:

not measured/tested

In vivo

Results

Remarks on result:

not measured/tested

Any other information on results incl. tables

The query structure does not match any structural alerts or examples for eye irritation in Derek.

The substance Cholic acid falls within the applicability domain described above and therefore, the predicted value can be considered reliable for cholic acid and sodium cholate.

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

The query structure does not match any structural alerts or examples for eye irritation in Derek.
The substance Cholic acid falls within the applicability domain described above and therefore, the predicted value can be considered reliable for cholic acid and sodium cholate.
Cholic acid and Sodium cholate do not satisfy the CLP criteria for the eye damage/irritation endpoint.