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EC number: 205-351-5 | CAS number: 139-07-1
- 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
![](https://echa.europa.eu./o/diss-blank-theme/images/factsheets/A-REACH/factsheet/print_environmental-fate-and-pathways.png)
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species, other
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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:
- QSAR prediction from a well-known and acknowledged tool. See below 'attached background material section' for detailed prediction results and applicability domain evaluation.
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- The bioconcentration factor (BCF) value for the test substance, C12 ADBAC, was estimated using the regression-based estimate approach of the BCFBAF v3.02 program (EPI SuiteTM v4.11).
- Key result
- Type:
- other: BCF - regression-based equation
- Value:
- ca. 70.8 other: L/kg wet-wt
- Basis:
- whole body w.w.
- Remarks on result:
- other: Corresponding Log BCF: 1.85
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The estimated BCF of the test substance was determined to be 70.8 L/kg ww (regression based equation), indicating low bioaccumulation potential.
- Executive summary:
The bioconcentration factor (BCF) value for the test substance, C12 ADBAC, was estimated using the regression-based estimate approach of the BCFBAF v3.02 program (EPI Suite v4.11). SMILES code was used as the input parameter for the BCF estimation for the test substance. Using the regression-based equation for ionic compounds, the BCF value for the test substance was predicted to be 70.80 L/kg ww, indicating low bioaccumulation potential (US EPA, 2019). The test substance meets the MW and log Kow domain criteria as defined in the BCFBAF user guide of EPI Suite TM. Therefore, overall BCF predictions for the test substance from BCFBAF model of EPISuite can be considered to be accurate considered to be accurate with low uncertainty.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 1989
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EPA OPP 165-4 (Laboratory Studies of Pesticide Accumulation in Fish)
- Deviations:
- no
- GLP compliance:
- yes
- Radiolabelling:
- yes
- Details on sampling:
- - A stock solution of 2.4 mg/mL was formulated by mixing radiolabeled test substance with unlabeled test substance and diluting with water.
- Following dilution with unlabeled test substance, the percent radiolabeled test substance in the mixture was 0.337 or 0.00337 as a decimal. On a combined test substance basis (both labeled and unlabeled) the calculated specific activity was 227013 dpmug x 0.00337 = 765.03 dpm/ug - Test organisms (species):
- Lepomis macrochirus
- Details on test organisms:
- Test organism:
- Common name: Bluegill
- Strain: SLS Lot 88A9
- Source: Froma culture maintained at Springborn Life Sciences, Inc.
- Length at study initiation (lenght definition, mean, range and SD): 65 mm
- Weight at study initiation (mean and range, SD): 3.6g
- Health status: Normal and healthy
- Frequency: Daily
Acclimation:
- Acclimation period: 14d prior to test initiation
- Acclimation conditions (same as test or not): Yes
- Type and amount of food: Dry pelleted food, ad libitum, daily throughout the 14d period, except 24h before testing. - Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- 35 d
- Total depuration duration:
- 21 d
- Hardness:
- 22-32 mg/L CaCO3
- Test temperature:
- 16-21°C
- pH:
- 6.7-7.6
- Dissolved oxygen:
- 6.2 -10.1 mg/L (64-94% of saturation)
- Details on test conditions:
- Test system
- Test vessel: 76 x 40 x 30 cm aquaria
- Type (delete if not applicable): Open
- Material, size, headspace, fill volume: 75L
- Renewal rate of test solution (frequency/flow rate): 4-4.7 tank volume replacements/d; 2L water to each aquaria at an average rate of 375 times/d
- No. of organisms per vessel: 190
- Biomass loading rate: 0.91 g/L/day
Test medium / Water parameters:
- Source/preparation of dilution water: Dilution water used for this test was from the same source as the water which flowed into the fish holding tank and was characterised weekly.
- Alkalinity: 21-24 mg/L CaCO3
- Conductance: 100-130 umhos/cm
Other test conditions:
- Photoperiod: 16h light/ 8h dark
Sampling period:
- To monitor initial concentration of 14C residues in water: 5 mL of samples were collected on Days 4, 3, 2, and 1 before introduction of fish
- To monitor concentration of 14C residues in water during the test: 5 mL of samples were collected on Days 1, 3, 7, 8, 9, 10, 14, 21, 23, 28 and 35 of exposure
- To quantify the accumulation and elimination of 14C residues in the edible, non-edible tissue of fish: 5 fish were collected, eviscerated and filleted on Day 1, 3, 7, 10, 14, 21, 28 and 35 of exposure.
- To quantify background 14C residues of test substance: 5 control fish were also collected, eviscerated and filleted on Day 35 of exposure and Day 21 of depuration.
- To estimate the half-life of the accumulated 14C residue present in the fish during depuration period: Water and tissue samples were collected from the tankon Day 1, 3, 7, 10, 14, 16 and 21 of depuration. Five fish were collected at each interval for analysis.
Others:
- Steady state was determined by measuring 14C residue conc. for 3 consecutive sampling intervals.
- After 35d of exposure, 35 of remaining fish in the treatment aquarium were transferred to a clean aquarium into which untreated dilution water was introduced at a rate equal to flow rate during exposure.
- Triplicate edible fish tissue samples from Day 35 of exposure were prepared for a hexane and methanol extraction procedure.
- To estimate the amount of 14C residues bound to the external surface of the skin of fish: 10 fish were removed after 35 d of exposure, eviscerated, filleted and the muscle portions were scraped off the skin. The skin portions were subsequently combustible to determine the residue conc. of the test substance. - Nominal and measured concentrations:
- Nominal concentration: 0.05 mg/L
Measured concentration: 0.076 mg/L - Details on estimation of bioconcentration:
- BCF factors for edible, non-edible and whole body fish tissue were determined by dividing the mean measured equilibrium 14C tissue concentration for each tissue type by the mean measured water concentration for the entire exposure period.
For comparison, an additional method of calculating BCF factors where the ratio of the uptake constant (Ku) to the depuration constant (Kd) was utilized. i.e., BCF = Ku/Kd
according to EPA OPP 165-4 (Laboratory Studies of Pesticide Accumulation in Fish) - Key result
- Type:
- BCF
- Value:
- 79 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF (calculated using uptake and depuration constants) = 110
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Type:
- BCF
- Value:
- 160 dimensionless
- Basis:
- non-edible fraction
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF = 190
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Type:
- BCF
- Value:
- 33 dimensionless
- Basis:
- edible fraction
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF = 50
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Elimination:
- yes
- Parameter:
- DT50
- Depuration time (DT):
- 21 d
- Details on results:
- - Mortality of test organisms: two treated fish (in a population of 190) died
- Behavioural abnormalities: None
Exposure phase:
- The mean 14C residues measured in the edible tissue reached steady state on Day 14 and remained relatively constant throughout the remainder of the exposure (mean range 2.10-3.36 mg/kg).
- Mean steady state conc. in edible tissue and mean conc. in the water during the period 0-35d: 2.54±0.67 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the edible tissue during the 35d of exposure was determined to be 33X.
- The mean 14C residues measured in the non-edible tissue reached steady state on Day 14 and ranged from 11-13 mg/kg during the remainder of the 35-d exposure.
- Mean steady state in non-edible tissue and mean conc. in the water during the period 0-35 d: 12±2.3 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the non-edible tissue during the 35d of exposure was determined to be 160X.
- The mean steady state conc. of 14C residue conc. in whole fish and mean conc. in the water during the period 0.35 d: 6±1.5 mg/kg and 0.076±0.024 mg/L.. The mean steady state BCF factor in the whole body of fish during the 35d of exposure was determined to be 79X.
- The residues in control were below the detectable level; small residues seen were due to contamination.
- Analytical results of the polar (methanol) solvent and non-polar (hexane) solvent extractions of edible tissue samples revealed 11% of the 14C residues accumulated in the exposure were extractable with methanol, 2.4% with hexane and 75% were not extractable with either solvent.
Depuration phase:
- Analyses of the tissues during the depuration phase indicated that in each case there was a continuous elimination of 14C residues from the respective tissues over the course of the 21d depuration period.
- Concentration of 14C residues present in the water of the depuration aquarium remained <= 0.014 mg/L, the limit of radiometric detection throughout the 21d depuration period.
- Half-life for non-edible tissue was: Between Days 14 and 21. By Day 21, the fish had eliminated 29%, 60% and 44% of the 14C residues that had been present on the last day of exposure on each of the tissues (i.e., edible, non-edible and whole body tissues respectively).
- Half-life based on model calculations (using 1st order kinetics) were: 16, 10 and 12d for edible, non-edible and whole body tissues respectively.
- The conc. of the residual test substance on the skin was observed to be higher than those found in the total edible tissue (skin and muscle combined) indicating significant binding of the test substance to skin and scales of fish. - Validity criteria fulfilled:
- not specified
- Conclusions:
- Under the conditions of the study, the whole body BCF of the test substance was determined to be 79, indicating low potential to bioaccumulate.
- Executive summary:
A flow-through test was conducted to determine the aquatic bioaccumulation of the test substance, C12-16 ADBAC (30.64% active; 98.9% radiolabeled purity) in Lepomis macrochirus (bluegill fish), according to US EPA OPP 165-4, in compliance with GLP. The blue gill fish were continuously exposed to a nominal concentration of 0.050 mg/L of the test substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, followed by transfer of 35 fish into flowing uncontaminated water for a 21-d depuration period. Sampling was carried out on Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the test substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the edible, non-edible and whole-body fish tissue during the 35 days of exposure to be 33, 160 and 79 L/kg. The half-life for non-edible tissue was attained between Days 14 and 21, while it could not be reached for the edible and whole-body fish tissues by the end of 21-d depuration period. By Day 21 of the depuration period, the 14C residues present on the last day of exposure in the edible, non-edible and whole-body fish tissues had been eliminated by 29, 60 and 44% respectively. Analysis of skin tissue after 35 d of exposure showed residue levels somewhat higher than those observed for edible tissue at the same sampling period, indicating that there is likely significant binding of 14C-ADBAC to the skins and scales of exposed bluegill, as expected behaviour of cationic surfactants. Under the conditions of the study, the whole body BCF of the test substance was determined to be 79, indicating low potential to bioaccumulate (Fackler, 1989).
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Study period:
- 1989
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- KL2 due to RA
- Justification for type of information:
- Refer to section 13 of IUCLID for details on the read-across justification. The study with the read across substance is considered sufficient to fulfil the information requirements.
- Reason / purpose for cross-reference:
- read-across source
- Qualifier:
- according to guideline
- Guideline:
- EPA OPP 165-4 (Laboratory Studies of Pesticide Accumulation in Fish)
- Deviations:
- no
- GLP compliance:
- yes
- Radiolabelling:
- yes
- Details on sampling:
- - A stock solution of 2.4 mg/mL was formulated by mixing radiolabeled test substance with unlabeled test substance and diluting with water.
- Following dilution with unlabeled test substance, the percent radiolabeled test substance in the mixture was 0.337 or 0.00337 as a decimal. On a combined test substance basis (both labeled and unlabeled) the calculated specific activity was 227013 dpmug x 0.00337 = 765.03 dpm/ug - Test organisms (species):
- Lepomis macrochirus
- Details on test organisms:
- Test organism:
- Common name: Bluegill
- Strain: SLS Lot 88A9
- Source: Froma culture maintained at Springborn Life Sciences, Inc.
- Length at study initiation (lenght definition, mean, range and SD): 65 mm
- Weight at study initiation (mean and range, SD): 3.6g
- Health status: Normal and healthy
- Frequency: Daily
Acclimation:
- Acclimation period: 14d prior to test initiation
- Acclimation conditions (same as test or not): Yes
- Type and amount of food: Dry pelleted food, ad libitum, daily throughout the 14d period, except 24h before testing. - Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- 35 d
- Total depuration duration:
- 21 d
- Hardness:
- 22-32 mg/L CaCO3
- Test temperature:
- 16-21°C
- pH:
- 6.7-7.6
- Dissolved oxygen:
- 6.2 -10.1 mg/L (64-94% of saturation)
- Details on test conditions:
- Test system
- Test vessel: 76 x 40 x 30 cm aquaria
- Type (delete if not applicable): Open
- Material, size, headspace, fill volume: 75L
- Renewal rate of test solution (frequency/flow rate): 4-4.7 tank volume replacements/d; 2L water to each aquaria at an average rate of 375 times/d
- No. of organisms per vessel: 190
- Biomass loading rate: 0.91 g/L/day
Test medium / Water parameters:
- Source/preparation of dilution water: Dilution water used for this test was from the same source as the water which flowed into the fish holding tank and was characterised weekly.
- Alkalinity: 21-24 mg/L CaCO3
- Conductance: 100-130 umhos/cm
Other test conditions:
- Photoperiod: 16h light/ 8h dark
Sampling period:
- To monitor initial concentration of 14C residues in water: 5 mL of samples were collected on Days 4, 3, 2, and 1 before introduction of fish
- To monitor concentration of 14C residues in water during the test: 5 mL of samples were collected on Days 1, 3, 7, 8, 9, 10, 14, 21, 23, 28 and 35 of exposure
- To quantify the accumulation and elimination of 14C residues in the edible, non-edible tissue of fish: 5 fish were collected, eviscerated and filleted on Day 1, 3, 7, 10, 14, 21, 28 and 35 of exposure.
- To quantify background 14C residues of test substance: 5 control fish were also collected, eviscerated and filleted on Day 35 of exposure and Day 21 of depuration.
- To estimate the half-life of the accumulated 14C residue present in the fish during depuration period: Water and tissue samples were collected from the tankon Day 1, 3, 7, 10, 14, 16 and 21 of depuration. Five fish were collected at each interval for analysis.
Others:
- Steady state was determined by measuring 14C residue conc. for 3 consecutive sampling intervals.
- After 35d of exposure, 35 of remaining fish in the treatment aquarium were transferred to a clean aquarium into which untreated dilution water was introduced at a rate equal to flow rate during exposure.
- Triplicate edible fish tissue samples from Day 35 of exposure were prepared for a hexane and methanol extraction procedure.
- To estimate the amount of 14C residues bound to the external surface of the skin of fish: 10 fish were removed after 35 d of exposure, eviscerated, filleted and the muscle portions were scraped off the skin. The skin portions were subsequently combustible to determine the residue conc. of the test substance. - Nominal and measured concentrations:
- Nominal concentration: 0.05 mg/L
Measured concentration: 0.076 mg/L - Details on estimation of bioconcentration:
- BCF factors for edible, non-edible and whole body fish tissue were determined by dividing the mean measured equilibrium 14C tissue concentration for each tissue type by the mean measured water concentration for the entire exposure period.
For comparison, an additonal method of calculating BCF factors wher the ratio of the uptake constant (Ku) to the depuration constant (Kd) was utilized. i.e.,
BCF = Ku/Kd - Key result
- Type:
- BCF
- Value:
- 79 dimensionless
- Basis:
- whole body w.w.
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF (calculated using uptake and depuration constants) = 110
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Type:
- BCF
- Value:
- 160 dimensionless
- Basis:
- non-edible fraction
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF = 190
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Type:
- BCF
- Value:
- 33 dimensionless
- Basis:
- edible fraction
- Calculation basis:
- other: mean
- Remarks on result:
- other: predicted BCF = 50
- Remarks:
- conc. in environment / dose: 0.076 mg/L
- Key result
- Elimination:
- yes
- Parameter:
- DT50
- Depuration time (DT):
- 21 d
- Details on results:
- - Mortality of test organisms: two treated fish (in a population of 190) died
- Behavioural abnormalities: None
Exposure phase:
- The mean 14C residues measured in the edible tissue reached steady state on Day 14 and remained relatively constant throughout the remainder of the exposure (mean range 2.10-3.36 mg/kg).
- Mean steady state conc. in edible tissue and mean conc. in the water during the period 0-35d: 2.54±0.67 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the edible tissue during the 35d of exposure was determined to be 33X.
- The mean 14C residues measured in the non-edible tissue reached steady state on Day 14 and ranged from 11-13 mg/kg during the remainder of the 35-d exposure.
- Mean steady state in non-edible tissue and mean conc. in the water during the period 0-35 d: 12±2.3 mg/kg and 0.076±0.024 mg/L. The mean steady state BCF factor in the non-edible tissue during the 35d of exposure was determined to be 160X.
- The mean steady state conc. of 14C residue conc. in whole fish and mean conc. in the water during the period 0.35 d: 6±1.5 mg/kg and 0.076±0.024 mg/L.. The mean steady state BCF factor in the whole body of fish during the 35d of exposure was determined to be 79X.
- The residues in control were below the detectable level; small residues seen were due to contamination.
- Analytical results of the polar (methanol) solvent and non-polar (hexane) solvent extractions of edible tissue samples revealed 11% of the 14C residues accumulated in the exposure were extractable with methanol, 2.4% with hexane and 75% were not extractable with either solvent.
Depuration phase:
- Analyses of the tissues during the depuration phase indicated that in each case there was a continuous elimination of 14C residues from the respective tissues over the course of the 21d depuration period.
- Concentration of 14C residues present in the water of the depuration aquarium remained <= 0.014 mg/L, the limit of radiometric detection throughout the 21d depuration period.
- Half-life for non-edible tissue was: Between Days 14 and 21. By Day 21, the fish had eliminated 29%, 60% and 44% of the 14C residues that had been present on the last day of exposure on each of the tissues (i.e., edible, non-edible and whole body tissues respectively).
- Half-life based on model calculations (using 1st order kinetics) were: 16, 10 and 12d for edible, non-edible and whole body tissues respectively.
- The conc. of the residual test substance on the skin was observed to be higher than those found in the total edible tissue (skin and muscle combined) indicating significant binding of the test substance to skin and scales of fish. - Validity criteria fulfilled:
- not specified
- Conclusions:
- Based on the results of the read across study, a similar bioaccumulation potential can be expected for the test substance.
- Executive summary:
A flow-through test was conducted to determine the aquatic bioaccumulation of the read across substance, C12-16 ADBAC (30.64% active and 98.9% radiolabeled purity) in Lepomis macrochirus (bluegill fish), according to US EPA OPP 165-4, in compliance with GLP. The blue gill fish were continuously exposed to a nominal concentration of 0.050 mg/L of the read across substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, followed by transfer of 35 fish into flowing uncontaminated water for a 21-d depuration period. Sampling was carried out on Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the read across substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state bioconcentration factor (BCF) in the edible, non-edible and whole-body fish tissue during the 35 days of exposure to be 33, 160 and 79 L/kg. The half-life for non-edible tissue was attained between Days 14 and 21, while it could not be reached for the edible and whole-body fish tissues by the end of 21-d depuration period. By Day 21 of the depuration period, the 14C residues present on the last day of exposure in the edible, non-edible and whole-body fish tissues had been eliminated by 29, 60 and 44% respectively. Analysis of skin tissue after 35 d of exposure showed residue levels somewhat higher than those observed for edible tissue at the same sampling period, indicating that there is likely significant binding of 14C-ADBAC to the skins and scales of exposed bluegill, as expected behavior of cationic surfactants. Under the conditions of the study, the whole body BCF of the read across substance was determined to be 79, indicating low potential to bioaccumulate (Fackler, 1989). Based on the results of the read across study, a similar bioaccumulation potential can be expected for the test substance.
Referenceopen allclose all
Results:
Table 1: BCF predictions
Component |
Representative SMILES |
BCF (regression based) |
Log BCF (regression based) |
Domain evaluation (regression based) |
C12 ADBAC |
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-] |
70.8 |
1.85 |
ID -MW and Log Kow |
ID - in domain, MW - molecular weight, Log Kow - partition co-efficient
BCF (Bioconcentration Factor) | ||
SMILES : CCCCCCCCCCCCN(CL)(C)(C)Cc1ccccc1 | ||
CHEM : | ||
MOL FOR: C21 H38 CL1 N1 | Domain evaluation | MW (Training set) |
MOL WT : 340.00 | ID | 959.17 |
--------------------------------- BCFBAF v3.01 -------------------------------- | ||
Summary Results: | ||
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt) | ||
Biotransformation Half-Life (days) : 0.31 (normalized to 10 g fish) | ||
Log BAF (Arnot-Gobas upper trophic): 1.72 (BAF = 52.2 L/kg wet-wt) | ||
============================= | ||
BCF (Bioconcentration Factor): | ||
============================= | ||
Log Kow (estimated) : 2.93 | ||
Log Kow (experimental): not available from database | Domain evaluation | log Kow (Training set) |
Log Kow used by BCF estimates: 2.93 | ID | 11.26 |
Equation Used to Make BCF estimate: | ||
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups) | ||
Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt) | ||
=========================================================== | ||
Whole Body Primary Biotransformation Rate Estimate for Fish: | ||
=========================================================== | ||
------+-----+--------------------------------------------+---------+--------- | ||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | ||
------+-----+--------------------------------------------+---------+--------- | ||
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341 | ||
Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032 | ||
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365 | ||
Frag | 5 | Aromatic-H | 0.2664 | 1.3319 | ||
Frag | 3 | Methyl [-CH3] | 0.2451 | 0.7353 | ||
Frag | 11 | -CH2- [linear] | 0.0242 | 0.2661 | ||
Frag | 1 | Quaternary amine | 0.0000 | 0.0000 | ||
Frag | 1 | Benzene | -0.4277 | -0.4277 | ||
L Kow| * | Log Kow = 2.93 (KowWin estimate) | 0.3073 | 0.9000 | ||
MolWt| * | Molecular Weight Parameter | | -0.8719 | ||
Const| * | Equation Constant | | -1.5371 | ||
============+============================================+=========+========= | ||
RESULT | LOG Bio Half-Life (days) | | -0.5090 | ||
RESULT | Bio Half-Life (days) | | 0.3097 | ||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | ||
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Biotransformation Rate Constant: | ||
kM (Rate Constant): 2.238 /day (10 gram fish) | ||
kM (Rate Constant): 1.258 /day (100 gram fish) | ||
kM (Rate Constant): 0.7077 /day (1 kg fish) | ||
kM (Rate Constant): 0.398 /day (10 kg fish) | ||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | ||
Estimated Log BCF (upper trophic) = 1.718 (BCF = 52.18 L/kg wet-wt) | ||
Estimated Log BAF (upper trophic) = 1.718 (BAF = 52.18 L/kg wet-wt) | ||
Estimated Log BCF (mid trophic) = 1.640 (BCF = 43.69 L/kg wet-wt) | ||
Estimated Log BAF (mid trophic) = 1.640 (BAF = 43.7 L/kg wet-wt) | ||
Estimated Log BCF (lower trophic) = 1.607 (BCF = 40.44 L/kg wet-wt) | ||
Estimated Log BAF (lower trophic) = 1.607 (BAF = 40.5 L/kg wet-wt) | ||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | ||
Estimated Log BCF (upper trophic) = 1.960 (BCF = 91.29 L/kg wet-wt) | ||
Estimated Log BAF (upper trophic) = 2.009 (BAF = 102.2 L/kg wet-wt) | ||
Given the known strong affinity for the cationic compounds like the test substance to bind to essentially all surfaces, a logical explanation for the observed slow depuration is that the 14C residues are strongly bound to surfaces exposed to the treated water, e.g., gills, skin and intestine. The phenomenon has been clearly demonstrated with other quarternary ammonium compounds.
Given the known strong affinity for the cationic compounds like the test substance to bind to essentially all surfaces, a logical explanation for the observed slow depuration is that the 14C residues are strongly bound to surfaces exposed to the treated water, e.g., gills, skin and intestine. The phenomenon has been clearly demonstrated with other quarternary ammonium compounds.
Description of key information
The estimated BCF value of C12 ADBAC was 70.80 L/kg ww (log BCF =1.85), indicating a low potential to bioaccumulate. This is supported by an experimental BCF value of 79 determined for the read-across substance, C12-16 ADBAC, in bluegill fish.
Key value for chemical safety assessment
- BCF (aquatic species):
- 79 L/kg ww
Additional information
Study 1: The bioconcentration factor (BCF) value for the test substance, C12 ADBAC, was estimated using the regression-based estimate approach of the BCFBAF v3.02 program (EPI Suite v4.11). SMILES code was used as the input parameter for the BCF estimation for the test substance. Using the regression-based equation for ionic compounds, the BCF value for the test substance was predicted to be 70.80 L/kg ww, indicating low bioaccumulation potential (US EPA, 2019). The test substance meets the MW and log Kow domain criteria as defined in the BCFBAF user guide of EPI Suite TM. Therefore, overall BCF predictions for the test substance from BCFBAF model of EPISuite can be considered to be accurate considered to be accurate with low uncertainty.
Study 2:A study was conducted to determine the aquatic bioaccumulation of the read across substance, C12 -16 ADBAC (purity: 98.9%), according to EPA OPP 165-4, in compliance with GLP. The bioaccumulation potential was evaluated in Lepomis macrochirus (bluegill fish). The fish were continuously exposed to a nominal concentration of 0.050 mg/L of the test substance (equivalent to a measured concentration of 0.076 mg/L) in well water for 35 days, after which 35 fish were transferred to flowing, uncontaminated water for a 21 day depuration period. Sampling intervals were Days 0, 1, 3, 7, 9, 10, 14, 21, 23, 28 and 35 for the exposure period and Days 1, 3, 7, 10, 14 and 21 for the depuration period. Water samples were collected on Day 8 of the exposure period and Day 16 of the depuration for analytic determination of the test substance concentration. Radiometric analyses of the water and selected fish tissues revealed that the mean steady state BCF factors in the edible, non-edible and whole body tissue during the 35 days of exposure were 33, 160 and 79, that the half-life for non-edible tissue was attained between Days 14 and 21 (by Day 21, the fish had eliminated 29, 60 and 44% of the 14C residues that had been present on the last day of exposure in each of the tissues (i.e., edible, non-edible and whole body tissues respectively), and that the concentration of residual test substance on the skin was higher than the one found in the total edible tissue (skin and muscle combined) indicating significant binding of the test substance to skin and scales of fish. Under the study conditions, the whole body BCF of the test substance was determined to be 79 indicating low potential to bioaccumulate (Fackler, 1989). Based on read across approach, a similar BCF value of 79 can be considered for the test substance, C12 ADBAC.
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