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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Qualifier:
according to guideline
Guideline:
other: flow through system according to ASTM
Principles of method if other than guideline:
A 28 d uptake and 14 d depuration bioconcentration study of the bluegill sunfish was conducted following U.S. EPA and ASTM procedures.
American Society for testing and Materials Commitee E-35.32. 1979. Proposed standard practice for conducting bioconcentratin tests with fishes (Draft No.9, ASTM E-35.21)
GLP compliance:
not specified
Radiolabelling:
yes
Test organisms (species):
Lepomis macrochirus
Route of exposure:
aqueous
Test type:
flow-through
Water / sediment media type:
natural water: freshwater
Total exposure / uptake duration:
28 d
Total depuration duration:
14 d
Hardness:
265 mg/L
pH:
7.8 - 8.3
Dissolved oxygen:
9.2 - 10.2 mg/L
Details on test conditions:
TEST WATER
alkalinity of 350 mg/L
conductance of 700 micro ohm/cm

TEST PROCEDURE
- A proportional diluter delivered water and DOA in acetone to the test and control aquaria at a rate of 10 replacement volumes per day.
- The nominal exposure concentration was 0.20 mg/L.
- The test concentration was confirmed by radioanalysis before test fish were introduced.
- Groups of 130 fish were transferred to the control and test chambers.
- The fish were observed initially and every 24 h during the exposure period for mortality and unusual behaviour.
- Water and fish were sampled during the uptake period at 4 h and 1, 3, 7, 14, 21 and 28 d. Muscle filet and viscera portions were analyzed.
- Individual samples were converted to 14CO2 by oxidation/combustion in a Packard 306B Tricarb Sample Oxidizer. Radioassay of the combustion gases were performed by liquid scintillation counting.
- On day 28 of the exposure period, the addition of the [14C]DOA test material was terminated and the fish were exposed to flowing uncontaminated water for an additional 14 d. During this period, water and fish were sampled on days 29, 31, 35, 38 and 42 and analyzed as during the uptake period.
Nominal and measured concentrations:
0.25 mg/L
Type:
BCF
Value:
27 dimensionless
Basis:
whole body w.w.
Time of plateau:
7 d
Calculation basis:
steady state

A whole-fish BCF of 27 was observed for blue-gills to 250 +/- 80 µg/L [14C]bis(2-ethylhexyl) adipate at test termination on day 28. Bis(2-ethylhexyl) adipate appeared to reach equlibrium in the fish on day 7. The measured BCF was far less than that calculated from log Kow. The difference is thought to be due to metabolism of bis(2-ethylhexyl) adipate by the bluegill. The measured BCF was based on 14C determinations and not on measurement of actual substance concentrations in fish tissue. Some of the 14C activity may have been from the incorporation of metabolites of bis(2-ethylhexyl) adipate, and the actual BCF for bis(2-ethylhexyl) adipate may be less than 27. The depuration half-life for bis(2-ethylhexyl) adipate in bluegills is less than 1 day. These data indicate that bis(2-ethylhexyl) adipate is neither an accumulative nor a persistent substance in fish.

Validity criteria fulfilled:
not specified
Conclusions:
Bioaccumulation of bis(2-ethylhexyl) adipate on Lepomis macrchirus was tested in a flow through test according to American national standard ASTM. A whole-fish BCF of 27 was observed, indicating no significant bioaccumulation in fish.
Executive summary:

Bioaccumulation of bis(2-ethylhexyl) adipate was tested according to American national standard ASTM E35.

Lepomis macrochirus was exposed to 14C-labelled bis(2-ethylhexyl) adipate at a concentration of 0.25 mg/L under flow-through conditions. The fish were observed initially and every 24 h during the exposure period for mortality and unusual behaviour. Water and fish were sampled during the uptake period at 4 h and 1, 3, 7, 14, 21 and 28 d. Muscle filet and viscera portions of fish were analysed. Bis(2-ethylhexyl) adipate appeared to reach equilibrium in the fish on day 7. On day 28 of the exposure period, the remaining fish were exposed to flowing uncontaminated water for an additional 14 days. During this period, water and fish were sampled on days 29, 31, 35, 38 and 42 and analysed as during the uptake period.

A BCF of 27 was calculated from the fresh weight of the whole fish. The measured BCF was far less than the BCF calculated from log Kow. The difference is thought to be due to metabolism of the bis(2-ethylhexyl) adipate by the bluegill. The measured BCF was based on 14C determinations and not on measurement of actual substance concentrations in fish tissue. Some of the 14C activity may have been from the incorporation of metabolites of bis(2-ethylhexyl) adipate, and the actual BCF for bis(2-ethylhexyl) adipate may be less than 27. The depuration half-life for bis(2-ethylhexyl) adipate in bluegills is less than 1 day. These data indicate that bis(2-ethylhexyl) adipate is neither an accumulative nor a persistent substance in fish.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2012
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Calculated value based on an accepted QSAR method.
Justification for type of information:
1. SOFTWARE BCFBAF included in EPISuite v4.1, 2000 - 2011

2. MODEL (incl. version number) v3.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
constituent A: CCCCC(CC)COC(=O)CCCCC(=O)OCc1ccccc1
constituent B: O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC
constituent C: c1(COC(=O)CCCCC(=O)OCc2ccccc2)ccccc1

4. Algorithm (OECD Principle 2)
a. Model or sub model name: Individual model BCFBAF included in the Estimation Programs Interface (EPI) Suite.
b. Model version: BCFBAF v3.01 included in EPISuite v4.1, 2000 - 2011
c. Reference to QMRF: The corresponding QMRF named "QSAR Model Reporting Format (QMRF) for BCF estimation" has been compiled on 2011-08-25.
d. Predicted value (model result):
Constituent A [benzyl 2-ethylhexyl adipate]:
BCF = 358.4 L/kg wwt (log BCF= 2.554)
Constituent B [bis (2-ethylhexyl) adipate]:
BCF = 957.1 L/kg wwt (log BCF= 2.981)
Constituent C [dibenzyl adipate]:
BCF = 685.1 L/kg wwt (log BCF= 2.836)
e. Predicted value (comments ): The constituents of the substance are identified as non-ionic by the program. The equation used to make the BCF estimate is for …
… constituent A [benzyl 2-ethylhexyl adipate]:
log BCF = 0.6598 log Kow – 0.333 + Σ correction factors.
… constituent B [bis (2-ethylhexyl) adipate]:
log BCF = -0.49 log Kow + 7.554 + Σ correction factors.
… constituent C [dibenzyl adipate]:
log BCF = 0.6598 log Kow – 0.333 + Σ correction factors.
f. Input for prediction: The CAS No was entered in the initial data entry screen.

g. Descriptor values: The following parameters were applied for …
… constituent A [benzyl 2-ethylhexyl adipate]:
• log Kow: 6.46 (estimated by KOWWIN v1.68)
• correction factors: -1.374 [Alkyl chains (8+ -CH2- groups)]
… constituent B [bis (2-ethylhexyl) adipate]:
• log Kow: 8.12 (estimated by KOWWIN v1.68)
• correction factors: -0.596 [Alkyl chains (8+ -CH2- groups)]
… constituent C [dibenzyl adipate]:
• log Kow: 4.80 (estimated by KOWWIN v1.68)
• correction factors: no applicable correction factors

5.Applicability domain (OECD principle 3)
a. Domains:
i. log Kow: With a log Kow value between 4.80 and 8.12, the constituents of the substance are within the range of the training set (Non-Ionics: -1.37 – 11.26).
Molecular weight: With a molecular weight between 326.40 and 370.58 g/mole the constituents of the substance within the range of the training set (Non-Ionics: 68.08 – 959.17)
ii. Structural fragment domain: Not applicable as the BCF is not estimated on the basis of fragments.
iii. Mechanism domain: No information available
iv. Metabolic domain, if relevant: Not relevant.
b. Structural analogues: Not relevant as the BCF is not estimated based on structural fragments.
c. Considerations on structural analogues: Not relevant.

6. ADEQUACY OF THE RESULT
6.1 Regulatory purpose:
The data may be used for regulatory purpose.
6.2 Approach for regulatory interpretation of the model result:
If no experimental data are available, the estimated value may be used to fill data gaps needed for hazard and risk assessment.
6.3 Outcome:
The estimation of the bioconcentration factor (BCF) yields a useful result for further evaluation.
6.4 Conclusion:
The result is considered as useful for regulatory purposes.
Guideline:
other: REACH guidance on QSARs R.6, May 2008
Principles of method if other than guideline:
Calculated with BCF Program BCFBAF v.3.01 included in the Estimation Programs Interface (EPI) Suite. The estimation methodology is based on the chemical structure of an organic compound and its log octanol-water partition coefficient (log Kow). Depending on chemical structure, structural correction factors are applied.
GLP compliance:
no
Specific details on test material used for the study:
Values related to the pure substance.

'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is a "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis (2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].
Calculations were performed for each constituent taking the corresponding log Kow into account. The log Kow of each constituent is internally calculated by the program.

Constituent A:
Chemical name: benzyl 2-ethylhexyl adipate
SMILES: CCCCC(CC)COC(=O)CCCCC(=O)OCc1ccccc1
use descriptors applied in the model:
- molecular weight: 348.49 g/mole
- a log Kow value of 6.46 was used

Constituent B:
Chemical name: bis (2-ethylhexyl) adipate
SMILES: O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC
use descriptors applied in the model:
- molecular weight: 370.58 g/mole
- a log Kow value of 8.12 was used

Constituent C:
Chemical name: dibenzyl adipate
SMILES: c1(COC(=O)CCCCC(=O)OCc2ccccc2)ccccc1
use descriptors applied in the model:
- molecular weight: 326.40 g/mole
- a log Kow value of 4.80 was used
Radiolabelling:
no
Test organisms (species):
other: none, estimated by calculation
Key result
Type:
BCF
Value:
358.4 L/kg
Basis:
other: calculation
Remarks on result:
other: constituent A: benzyl 2-ethylhexyl adipate
Key result
Type:
BCF
Value:
957.1 L/kg
Basis:
other: calculation
Remarks on result:
other: constituent B: bis(2-ethylhexyl) adipate
Key result
Type:
BCF
Value:
685.1 L/kg
Basis:
other: calculation
Remarks on result:
other: constituent C: dibenzyl adipate

'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is a "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis (2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].

Calculations were performed for each constituent taking the corresponding log Kow into account. The log Kow of each constituent is internally calculated by the program.

Validity of model:

- Defined endpoint:

Bioconcentration of a substance in biota.

- Unambiguous algorithm:

Linear regression QSAR. Because of the deviation from rectilinearity, different models were developed for different log Kow ranges. Metals (tin and mercury), long chain alkyls and aromatic azo compounds are specially treated.

- Applicability domain:

The model is applicable to ionic as well as non-ionic compounds.

Applicable to substances with a log Kow in the following range: -6.50 to 7.86 (ionic compounds) and -1.37 to 11.26 (non-ionic compounds).

Applicable to substances with a molecular weight in the following range: 102.13 to 991.80 g/mole (ionic substances) and 68.08 and 959.17 g/mole (non-ionic compounds).

Model predictions may be highly uncertain for chemicals that have estimated log Kow values > 9.

The model is not recommended at this time for chemicals that appreciably ionize, for pigments and dyes, or for perfluorinated substances.

The constituents of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' are identified as non-ionic by the program.

The following parameters were applied:

constituent A [benzyl 2-ethylhexyl adipate]:

log Kow: 6.46 (estimated), correction factor of -1.374 [Alkyl chains (8+ -CH2- groups)]

constituent B [bis(2 -ethylhexyl) adipate]:

log Kow: 8.12 (estimated), correction factor of -0.596 [Alkyl chains (8+ -CH2- groups)]

constituent C [dibenzyl adipate]:

log Kow: 4.80 (estimated), correction factors were not applied

With a log Kow value between 4.80 and 8.12, the constituents of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' are within the range of the training set. With a molecular weight between 326.40 and 370.58 g/mole the constituents of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' are within the range of the training set.

- Statistical characteristics:

number in dataset = 527

correlation coef (r2) = 0.833

standard deviation = 0.502

- Mechanistic interpretation:

The BCF is an inherent property used to describe the accumulation of a substance dissolved in water by an aquatic organism based on the lipophilicity of the compound.

Adequacy of prediction:

Each constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' falls within the applicability domain described above and, therefore, the predicted values can be considered reliable taking into account that the standard deviation error of prediction of the external test set is 0.59 (logBCF).

Considering that error, the predicted values for 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate'are above the criterion to consider a substance as bioaccumulative.

Validity criteria fulfilled:
not applicable
Conclusions:
The bioconcentration factor (BCF) of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' was predicted using the Estimation Program Interface (EPI) Suite version 4.1.
'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is a "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis(2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].

The estimation yielded a BCF of 358.4 L/kg wwt for benzyl 2-ethylhexyl adipate, a BCF of 957.1 L/kg wwt for bis (2-ethylhexyl) adipate and a BCF of 685.4 L/kg wwt for dibenzyl adipate. All values indicate a potential for bioaccumulation.
Executive summary:
The bioconcentration factor (BCF) of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' was predicted using the Estimation Program Interface (EPI) Suite version 4.1.

'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is a "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis(2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].

Each constituent is identified as a non-ionic substance by the program.

The following internally calculated log Kow values were taken into account:

Constituent A [benzyl 2-ethylhexyl adipate]: log Kow = 6.46

Constituent B [bis(2-ethylhexyl) adipate]: log Kow = 8.12

Constituent C [dibenzyl adipate]: log Kow = 4.80

The estimation yielded a BCF of 358.4 L/kg wwt for benzyl 2-ethylhexyl adipate, a BCF of 957.1 L/kg wwt for bis (2-ethylhexyl) adipate and a BCF of 685.4 L/kg wwt for dibenzyl adipate. All values indicate a potential for bioaccumulation.

Each constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' falls within the applicability domain of the model and the applied estimating rules appear appropriate.

Description of key information

Estimated by calculation the BCF for the constituents of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' revealed values of 358.4 L/kg wwt for benzyl 2-ethylhexyl adipate, 685.4 L/kg wwt for dibenzyl adipate and 957.1 L/kg wwt for bis(2-ethylhexyl) adipate.
Additionally, bioaccumulation of one constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' (bis(2-ethylhexyl) adipate) on Lepomis macrchirus was tested in a flow through test according to American national standard ASTM. For bis(2-ethylhexyl) adipate a whole-fish BCF of 27 was observed, indicating no significant bioaccumulation in fish.
Based on this result, it is assumed that also the other two constituents of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' (benzyl 2-ethylhexyl adipate and dibenzyl adipate) will not be accumulative.

Key value for chemical safety assessment

BCF (aquatic species):
27 dimensionless
BMF in fish (dimensionless):
27

Additional information

The bioconcentration factor (BCF) of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' was predicted using the Estimation Program Interface (EPI) Suite version 4.1.

'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' is a "multi constituent substance" consisting of benzyl 2-ethylhexyl adipate [CAS 58394-64-2], bis(2-ethylhexyl) adipate [CAS 103-23-1] and dibenzyl adipate [CAS 2451-84-5].

Each constituent is identified as a non-ionic substance by the program.

The following internally calculated log Kow values were taken into account:

Constituent A [benzyl 2-ethylhexyl adipate]

log Kow: 6.46

Constituent B [bis(2-ethylhexyl) adipate]

log Kow: 8.12

Constituent C [dibenzyl adipate]

log Kow: 4.80

 

The estimation yielded a BCF of 358.4 L/kg wwt for benzyl 2-ethylhexyl adipate, a BCF of 957.1 L/kg wwt for bis(2-ethylhexyl) adipate and a BCF of 685.4 L/kg wwt for dibenzyl adipate. All values indicate a potential for bioaccumulation.

Each constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' falls within the applicability domain of the model and the applied estimating rules appear appropriate.

In addition to this, there is one reliable study on bioaccumulation for one constituent of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' (bis(2-ethylhexyl) adipate) available.

Bioaccumulation of bis(2-ethylhexyl) adipate was tested according to American national standard ASTM E35.

Lepomis macrochirus was exposed to 14C-labelled bis(2-ethylhexyl) adipate at a concentration of 0.25 mg/L under flow-through conditions. The fish were observed initially and every 24 h during the exposure period for mortality and unusual behaviour. Water and fish were sampled during the uptake period at 4 h and 1, 3, 7, 14, 21 and 28 d. Muscle filet and viscera portions of fish were analysed. Bis(2-ethylhexyl) adipate appeared to reach equilibrium in the fish on day 7. On day 28 of the exposure period, the remaining fish were exposed to flowing uncontaminated water for an additional 14 days. During this period, water and fish were sampled on days 29, 31, 35, 38 and 42 and analysed as during the uptake period. A BCF of 27 was calculated from the fresh weight of the whole fish. The measured BCF was far less than the BCF calculated from log Kow. The difference is thought to be due to metabolism of the bis(2-ethylhexyl) adipate by the bluegill. The measured BCF was based on 14C determinations and not on measurement of actual substance concentrations in fish tissue. Some of the 14C activity may have been from the incorporation of metabolites of bis(2-ethylhexyl) adipate, and the actual BCF for bis(2-ethylhexyl) adipate may be less than 27. The depuration half-life for bis(2-ethylhexyl) adipate in bluegills is less than 1 day. These data indicate that bis(2-ethylhexyl) adipate is neither an accumulative nor a persistent substance in fish.

Based on this result, it is assumed that also the other two constituents of 'Reaction mass of benzyl 2-ethylhexyl adipate and bis(2-ethylhexyl) adipate and dibenzyl adipate' (benzyl 2-ethylhexyl adipate and dibenzyl adipate) will not be accumulative.