Diallyl 2,2'-oxydiethyl dicarbonate

Bioaccumulation: aquatic / sediment

Administrative data

Endpoint:

bioaccumulation in aquatic species: fish

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

6 July 2021

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:

1. SOFTWARE
EpiSuite v4.1; OECD QSAR Toolbox v4.4

2. MODEL (incl. version number)
BCFBAF v3.02

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
C=CCOC(=O)OCCOCCOC(=O)OCC=C

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
please refer to attached QMRF

5. APPLICABILITY DOMAIN
please refer to attached QPRF

Data source

Reference

Reference 1

Reference Type:

other: estimation software

Title:

EPI Suite (v4.1): BCFBAF v3.01 Programm

Author:

US EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA

Reference 2

Reference Type:

other: QSAR software

Title:

Unnamed

Year:

2020

Materials and methods

Test guideline

Guideline:

other: REACH guidance on QSAR R.6, May 2008

Principles of method if other than guideline:

- Software tool(s) used including version: EpiSuite v4.1, OECD QSAR Toolbox v4.4
- Model(s) used: BCFBAF v3.01
- Model description: see field 'Justification for non-standard information', 'Attached justification'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification'

GLP compliance:

no

Remarks:

not applicable (QSAR calculation)

Test material

Test material information

Constituent 1

Reference substance name:

Diallyl 2,2'-oxydiethyl dicarbonate

EC Number:

205-528-7

EC Name:

Diallyl 2,2'-oxydiethyl dicarbonate

Cas Number:

142-22-3

Molecular formula:

C12H18O7

IUPAC Name:

3-({[2-(2-{[(prop-2-en-1-yloxy)carbonyl]oxy}ethoxy)ethoxy]carbonyl}oxy)prop-1-ene

Specific details on test material used for the study:

C=CCOC(=O)OCCOCCOC(=O)OCC=C

Test organisms

Test organisms (species):

other: Fish, species not specified

Study design

Route of exposure:

aqueous

Test type:

other: QSAR calculation

Water / sediment media type:

natural water: freshwater

Test conditions

Reference substance (positive control):

no

Results and discussion

Bioaccumulation factor

Type:

BCF

Value:

4.843 L/kg

Basis:

whole body w.w.

Calculation basis:

other: QSAR calculation

Details on results:

Using the regression-based estimate (traditional method) of the computer program BCFBAF from US-EPA a Bioconcentration Factor (BCF) of 4.843 L/kg wet-wt was calculated.

Any other information on results incl. tables

Using the regression-based estimate (traditional method) of the computer program BCFBAF from US-EPA a Bioconcentration Factor (BCF) of 4.84 L/kg wet-wt was calculated for the active substance Diallyl-2,2'-oxydiethyl dicarbonate. Using the Arnot-Gobas method, which is based on mechanistic first principles, an aquatic BCF of 4.627 L/kg wet-wt is the result.

The whole body primary biotransformation rate estimate for fish results in a half-life of 0.08888 days, whereby the bio half-life is normalized to 10 g fish at 15 °C. The rate constant (kM) for 10 g fish is 7.799/day. This is taken into account to predict the apparent metabolism half-life in fish of Diallyl-2,2'-oxydiethyl dicarbonate. With the Arnot-Gobas method it is possible to differentiate between three trophic levels. For the lower trophic level the BCF results in 2.771 L/kg wet-wt, for a mid trophic level the result is 2.963 L/kg wet-wt and for the higher trophic level 3.6 L/kg wet-wt.

Applicant's summary and conclusion

Validity criteria fulfilled:

yes

Conclusions:

The BCF was determined by the model BCFBAF v3.01 (EpiSuite v4.1). It was predicted to be 4.843 L/kg.

Executive summary:

The Bioconcentration Factor (BCF) was determined by calculation. This calculation was performed by the computer program EPIWIN v4.1 from US-EPA using the model BCFBAF v3.01. The BCF was determined to be 4.843 L/kg.