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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: model considered reliable by OECD
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report date:
2010

Materials and methods

Test guideline
Guideline:
other: REACH guidance on QSAR R.6, May 2008
Principles of method if other than guideline:
The Bioconcentration Factor (BCF) was determined by calculation. This calculation was performed by the computer program from US-EPA (EPIWIN software BCFBAF v3.00)
GLP compliance:
no
Remarks:
not applicable (QSAR calculation)

Test material

Constituent 1
Chemical structure
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
Radiolabelling:
no

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:
BCF = 4.843
Executive summary:

The Bioconcentration Factor (BCF) was determined by calculation. This calculation was performed by the computer program from US-EPA (EPIWIN software BCFBAF v3.00). Estimation: BCF = 4.843