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EC number: 905-983-8 | CAS number: -
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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
- 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
- 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.
Referenceopen allclose all
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.
'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.
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.
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