Methyl 3-mercaptopropionate

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation: aquatic / sediment

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2009

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Acceptable calculation method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

other: EPA software program

Title:

Estimations Programs Interface (EPI) Suite™ for Microsoft Windows®, v4.00.

Author:

USEPA

Year:

2009

Bibliographic source:

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

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: BCFBAF Program (v3.00):

Principles of method if other than guideline:

General model for BCF

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Methyl 3-mercaptopropionate

EC Number:

220-912-4

EC Name:

Methyl 3-mercaptopropionate

Cas Number:

2935-90-2

Molecular formula:

C4H8O2S

IUPAC Name:

methyl 3-sulfanylpropanoate

Details on test material:

- Name of test material (as cited in study report): Propanoic acid, 3-mercapto-, methyl ester
- Molecular formula (if other than submission substance): C4 H8 O2 S1
- Molecular weight (if other than submission substance): 120.17
- Smiles notation (if other than submission substance): O=C(OC)CCS
- Substance type: organic
- Physical state: liquid
- Analytical purity: >99%

Specific details on test material used for the study:

Details on properties of test surrogate or analogue material (migrated information):
N/A

Radiolabelling:

no

Sampling and analysis

Details on sampling:

N/A

Test solutions

Vehicle:

no

Details on preparation of test solutions, spiked fish food or sediment:

N/A

Test organisms

Test organisms (species):

other: Computer model

Details on test organisms:

N/A

Test conditions

Hardness:

N/A

Test temperature:

N/A

pH:

N/A

Dissolved oxygen:

N/A

TOC:

N/A

Salinity:

N/A

Details on test conditions:

N/A

Nominal and measured concentrations:

N/A

Details on estimation of bioconcentration:

N/A

Results and discussion

Details on kinetic parameters:

N/A

Metabolites:

N/A

Results with reference substance (positive control):

N/A

Details on results:

N/A

Reported statistics:

N/A

Any other information on results incl. tables

Summary Results:

Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.00921 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 0.05 (BAF = 1.11 L/kg wet-wt)

Log Kow used by BCF estimates: 0.90 (user entered)

Equation Used to Make BCF estimate: Log BCF = 0.50 Correction(s): Value Correction Factors Not Used for Log Kow

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Conclusions:

The BCF for the test substance was found to be 3.162 L/kg wet weight.

Executive summary:

N/A