Sodium cholate

Biodegradation in water: screening tests

Administrative data

Endpoint:

biodegradation in water: ready biodegradability

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).

1. SOFTWARE : EPI BIOWIN

2. MODEL (incl. version number) : EPI BIOWIN v4.10

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL : 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

The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC).

EPI Suite™ uses a single input to run the following estimation programs: KOWWIN™, AOPWIN™, HENRYWIN™, MPBPWIN™, BIOWIN™, BioHCwin, KOCWIN™, WSKOWWIN™, WATERNT™, BCFBAF™, HYDROWIN™, KOAWIN and AEROWIN™, and the fate models WVOLWIN™, STPWIN™ and LEV3EPI™. ECOSAR™, which estimates ecotoxicity, is also included in EPI Suite™.

Data source

Reference

Reference Type:

other: QSAR

Title:

EPI BIOWIN v4.10

Author:

US EPA

Year:

2018

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA.

Materials and methods

Principles of method if other than guideline:

- Software tool(s) used including version: EPI BIOWIN v4.10
- Model description: see field 'Justification for type of information'
- Justification of QSAR prediction: see field 'Justification for type of information'

The EPI (Estimation Programs Interface) Suite™ is a Windows®-based suite of physical/chemical property and environmental fate estimation programs developed by EPA’s and Syracuse Research Corp. (SRC).

EPI Suite™ uses a single input to run the following estimation programs: KOWWIN™, AOPWIN™, HENRYWIN™, MPBPWIN™, BIOWIN™, BioHCwin, KOCWIN™, WSKOWWIN™, WATERNT™, BCFBAF™, HYDROWIN™, KOAWIN and AEROWIN™, and the fate models WVOLWIN™, STPWIN™ and LEV3EPI™. ECOSAR™, which estimates ecotoxicity, is also included in EPI Suite™.

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

% Degradation

Remarks on result:

not measured/tested

Any other information on results incl. tables

EPI BIOWIN
Biowin1 (linear model) Probability of Rapid Biodegradation	0.734
Biowin2 (non-linear model) Probability of Rapid Biodegradation	0.0959
Biowin3 Expert Survey Ultimate Biodegradation	2.7165
Biowin3 Expert Survey Ultimate Timeframe	weeks-months
Biowin4 Expert Survey Primary Biodegradation	3.7253
Biowin4 Exp. Survey Primary Timeframe	days-weeks
Biowin5 (MITI linear model) Biodegradation Probability	0.5835
Biowin6 (MITI non-linear model) Biodegradation Probability	0.0528
Biowin7 (Anaerobic Linear) Biodegradation Probability	-0.1244
Petroleum Hydrocarbon Biodegradation Half-Life (days)

Biowin1 and Biowin2: ≥0.5: “Rapid” <0.5: “Slow”

Biowin3 and Biowin4: 5 ~ hours; 4 ~ days; 3 ~ weeks; 2 ~ months; 1 ~ years.

Biowin5 and Biowin6: ≥0.5: “Readily”, <0.5: “Not readily”.

Biowin7: ≥0.5: “Fast”, <0.5: “Slow”

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Interpretation of results:

not readily biodegradable

Conclusions:

Sodium cholate is not readily biodegradable.