Sodium cholate

Toxicity to aquatic algae and cyanobacteria

Administrative data

Endpoint:

toxicity to aquatic algae and cyanobacteria

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:

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).
Danish (Q)SAR Database, http://qsar.food.dtu.dk.
The Danish (Q)SAR Database includes estimates from more than 200 (Q)SARs from free and commercial platforms and related to physicochemical properties, ecotoxicity, environmental fate, ADME and toxicity. (Q)SAR predictions for more than 600,000 chemical substances can be searched, sorting can be made on chemical similarity, and profiles for individual substances can be downloaded.
The database is developed by the National Food Institute, Technical University of Denmark, with support from the Danish Environmental Protection Agency, the Nordic Council of Ministers and the European Chemicals Agency.

Data source

Reference

Reference Type:

other: QSAR

Title:

Danish (Q)SAR Database

Year:

2018

Bibliographic source:

Danish (Q)SAR Database (http://qsar.food.dtu.dk) automatically generate QSAR report

Materials and methods

Principles of method if other than guideline:

The Danish (Q)SAR Database includes estimates from more than 200 (Q)SARs from free and commercial platforms and related to physicochemical properties, ecotoxicity, environmental fate, ADME and toxicity. (Q)SAR predictions for more than 600,000 chemical substances can be searched, sorting can be made on chemical similarity, and profiles for individual substances can be downloaded.
The database is developed by the National Food Institute, Technical University of Denmark, with support from the Danish Environmental Protection Agency, the Nordic Council of Ministers and the European Chemicals Agency.

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

Effect concentrations

Key result

Duration:

72 h

Dose descriptor:

EC50

Effect conc.:

169.706 mg/L

Remarks on result:

other: lowest QSAR result

Any other information on results incl. tables

DK	Exp	Battery	Leadscope	SciQSAR
Pseudokirchneriella s. 72h EC50 (mg/L)		198.8903	169.7059	228.0747
Domain		IN	IN	IN

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Conclusions:

EC50 Pseudokirchneriella s.: 169.7059 mg/L/72 h.