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EC number: 279-506-0 | CAS number: 80584-92-5
- 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: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically accepted calculation method; the substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
- GLP compliance:
- no
- Test organisms (species):
- other: fish
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated logPow: measured
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.10 (EPI Suite v4.11)
- Result based on measured log Pow of: -2.30 - Type:
- BCF
- Value:
- 3.162
- Basis:
- not specified
- Calculation basis:
- steady state
- Remarks on result:
- other: The substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999).
- Type:
- BCF
- Value:
- 0.893
- Basis:
- not specified
- Calculation basis:
- steady state
- Remarks on result:
- other: Upper trophic, incl. biotransformation estimates; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
- Type:
- BCF
- Value:
- 0.893
- Basis:
- not specified
- Calculation basis:
- steady state
- Remarks on result:
- other: Upper trophic, incl. biotransformation rate of zero; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
- Type:
- BAF
- Value:
- 0.893
- Basis:
- not specified
- Remarks on result:
- other: Upper trophic, incl. biotransformation estimates; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
- Type:
- BAF
- Value:
- 0.893
- Basis:
- not specified
- Remarks on result:
- other: Upper trophic, incl. biotransformation rate of zero; The substance is not within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
- Details on kinetic parameters:
- Biotransformation half-life (days): 0.0003556
Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 125/d
The substance is not within the applicability domain of the BCFBAF submodel: Biotransformation rate in fish (kM; Arnot et al., 2008a/b). - Executive summary:
QPRF: BCFBAF v3.01
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Bioaccumulation (aquatic)
Dependent variable
- Bioconcentration factor (BCF)
- Bioaccumulation factor (BAF; 15 °C)
- Biotransformation rate (kM) and half-life
3.2
Algorithm
(OECD Principle 2)Model or submodel name
BCFBAF
Submodels:
1) Bioconcentration factor (BCF; Meylan et al., 1997/1999)
2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b)
3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
Model version
v. 3.01
Reference to QMRF
Estimation of Bioconcentration, bioaccumulation and biotransformation in fish using BCFBAF v3.01 (EPI Suite v4.11)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES; log Kow (optional)
Descriptor values
- SMILES: structure of the compound as SMILES notation
- log Kow
- Molecular weight
3.3
Applicability domain
(OECD principle 3)Domains:
1) Bioconcentration factor (BCF; Meylan et al., 1997/1999)
a) Ionic/non-Ionic
The substance is ionic.
b) Molecular weight (range of test data set):
- Ionic: 68.08 to 991.80
- Non-ionic: 68.08 to 959.17
(On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)
The substance is within range (149.19 g/mol).
c) log Kow (range of test data set):
- Ionic: -6.50 to 11.26
- Non-ionic: -1.37 to 11.26
(On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)
The substance is within range (-2.3).
d) Maximum number of instances of correction factor in any of the training set compounds (On-Line BCFBAF Help File, Appendix E)
Not applicable as correction factors were not used.
2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b)
a) The substance does not appreciably ionize at physiological pH.
(On-Line BCFBAF Help File, Ch. 7.2.3)
Not fulfilled
b) Molecular weight (range of test data set): 68.08 to 959.17
(On-Line BCFBAF Help File, Ch. 7.2.3)
The substance is within range (149.19 g/mol).
c) The molecular weight is ≤ 600 g/mol.
(On-Line BCFBAF Help File, Ch. 7.2.3)
Fulfilled
d) Log Kow: 0.31 to 8.70
(On-Line BCFBAF Help File, Ch. 7.2.3)
The substance is not within range (-2.3).
e) The substance is no metal or organometal, pigment or dye, or a perfluorinated substance.
(On-Line BCFBAF Help File, Ch. 7.2.3)
Fulfilled
f) Maximum number of instances of biotransformation fragments in any of the training set compounds (On-Line BCFBAF Help File, Appendix F)
Not exceeded.
3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
a) Log Kow ≤ 9
(On-Line BCFBAF Help File, Ch. 7.3.1)
Fulfilled
b) The substance does not appreciably ionize.
(On-Line BCFBAF Help File, Ch. 7.3.1)
Not fulfilled
c) The substance is no pigment, dye, or perfluorinated substance.
(On-Line BCFBAF Help File, Ch. 7.3.1)
Fulfilled
3.4
The uncertainty of the prediction
(OECD principle 4)1. Bioconcentration factor (BCF; Meylan et al., 1997/1999)
Statistical accuracy of the training data set (non-ionic plus ionic data):
- Correlation coefficient (r2) = 0.833
- Standard deviation = 0.502 log units
- Absolute mean error = 0.382 log units
2. Biotransformation Rate in Fish (kM)
Statistical accuracy (training set):
- Correlation coefficient (r2) = 0.821
- Correlation coefficient (Q2) = 0.753
- Standard deviation = 0.494 log units
- Absolute mean error = 0.383 log units
3. Arnot-Gobas BAF/BCF model
No information on the statistical accuracy given in the documentation.
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)1. The BCF model is mainly based on the relationship between bioconcentration and hydrophobicity. The model also takes into account the chemical structure and the ionic/non-ionic character of the substance.
2. Bioaccumulation is the net result of relative rates of chemical inputs to an organism from multimedia exposures (e.g., air, food, and water) and chemical outputs (or elimination) from the organism.
3. The model includes mechanistic processes for bioconcentration and bioaccumulation such as chemical uptake from the water at the gill surface (BCFs and BAFs) and the diet (BAFs only), and chemical elimination at the gill surface, fecal egestion, growth dilution and metabolic biotransformation (Arnot and Gobas 2003). Other processes included in the calculations are bioavailability in the water column (only the freely dissolved fraction can bioconcentrate) and absorption efficiencies at the gill and in the gastrointestinal tract.
References
- Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.
- Arnot JA, Mackay D, Parkerton TF, Bonnell M. 2008a. A database of fish biotransformation rates for organic chemicals. Environmental Toxicology and Chemistry 27(11), 2263-2270.
- Arnot JA, Mackay D, Bonnell M. 2008b.Estimating metabolic biotransformation rates in fish from laboratory data. Environmental Toxicology and Chemistry 27: 341-351.
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
- Meylan, WM, Howard, PH, Boethling, RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999).
- US EPA (2012). On-Line BCFBAF Help File.
Identified Correction Factors (Appendix E), Biotransformation Fragments and Coefficient values (Appendix F)
No correction factors required from Appendix E
Fragment
Description
Coefficient
value
No. compounds
containing fragment
in total
training set
Maximum number of
each fragment
in any individual
compound
No. of instances
of each fragment
for the current
substance
Aliphatic alcohol [-OH]
-0.06155701
7
3
3
Tertiary amine
-0.78292477
5
2
1
-CH2 [linear]
0.02418707
109
28
6
Assessment of Applicability Domain Based on Molecular Weight and log Kow
1. Bioconcentration Factor (BCF; Meylan et al., 1997/1999)
Training set: Molecular weights
Ionic
Non-ionic
Minimum
68.08
68.08
Maximum
991.80
959.17
Average
244.00
244.00
Assessment of molecular weight
Molecular weight within range of training set.
Training set: Log Kow
Ionic
Non-ionic
Minimum
-6.50
-1.37
Maximum
11.26
11.26
Assessment of log Kow
Log Kow within range of training set.
2. Biotransformation Rate in Fish (kM; Arnot et al., 2008a/b)
Training set: Molecular weights
Minimum
68.08
Maximum
959.17
Average
259.75
Assessment of molecular weight
Molecular weight within range of training set.
Training set: Log Kow
Minimum
0.31
Maximum
8.70
Assessment of log Kow
Log Kow outside of range of training set. Therefore, the estimate may be less accurate.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data from reliable source
- Principles of method if other than guideline:
- Experimental data from Arnot BCF database (data collected for validation of BCFBAF v3.01 models)
- GLP compliance:
- no
- Radiolabelling:
- no
- Vehicle:
- no
- Test organisms (species):
- Cyprinus carpio
- Details on test organisms:
- wet weight: 30 g
- Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- 42 d
- Test temperature:
- 25 °C
- Type:
- BCF
- Value:
- 3.89 L/kg
- Basis:
- whole body w.w.
- Time of plateau:
- 42 d
- Calculation basis:
- steady state
- Remarks on result:
- other: test concentration analytically verified
- Remarks:
- Conc.in environment / dose:0.25 mg/L
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 1992
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data from reliable database known for suitable data. Though no detailed documentation of the test results is available, the data are sufficient for assessment.
- Qualifier:
- according to guideline
- Guideline:
- other: "Bioaccumulation test of chemical substance in fish and shellfish" stipulated in the Order Prescribing the Items of the Test Relating to the New Chemical Substance (1974, Japan)
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 305 (Bioconcentration: Flow-through Fish Test)
- Version / remarks:
- (OECD 305C, May 1981)
- GLP compliance:
- not specified
- Vehicle:
- no
- Details on preparation of test solutions, spiked fish food or sediment:
- The stock solution has a concentration of 100 times of the highest test solution. If the test compound is not soluble enough in water, a suitable solubiliser can be used according to the guideline. As triethanolamine is miscible with water, solubilisers was not required to prepare the stock solutions.
- Test organisms (species):
- Cyprinus carpio
- Details on test organisms:
- TEST ORGANISM
- Source: 123-2 Gunchiku Ichibancho, Yatsushiroshi, Kumamoto 866, Japan
- Length at study initiation (lenght definition, mean, range and SD): about 10 cm
- Weight at study initiation (mean and range, SD): about 30 g
- Lipid content: 2-6%
- Feeding during test
- Food type: pelleted feed
- Amount: amount corresponds to ca. 2 % of body weight
- Frequency: no data (but daily feeding is assumed)
ACCLIMATION
- Acclimation period: 1 to 2 months in acclimation tank, 1 month in test tanks
- Acclimation conditions (same as test or not): 25±2 °C, flow-through system
- Type and amount of food: Pelleted feed for carp, Japan Haigo Shiryo K.K., 2% of total body weight
- Feeding frequency: twice daily
- Health during acclimation (any mortality observed): no data, but abnormal fish were removed - Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- 6 wk
- Test temperature:
- 25±2 °C
- Dissolved oxygen:
- 6-8 mg/L
- Details on test conditions:
- TEST SYSTEM
- Test vessel: aquaria
- Type (delete if not applicable): open
- Material, size, headspace, fill volume: glass tank, 100-L
- Renewal rate of test solution (frequency/flow rate): 200-800 mL/min
- No. of organisms per vessel: 15-20 fish/concentration
- No. of vessels per concentration (replicates): 1
- No. of vessels per control / vehicle control (replicates): 2
Observations/measurements:
- weight, length, lipid content: at test start
- chemical analysis: test water (2x/week; n = 1), test fish (every 2 weeks; n = 2)
- control fish analysis: before test initiation and at termination of exposure (n = 2) - Nominal and measured concentrations:
- nominal: 0.25 and 2.5 mg/l and controls (in duplicate; blank without test substance; recovery test)
- Reference substance (positive control):
- not specified
- Lipid content:
- 2 - 6 %
- Time point:
- start of exposure
- Type:
- BCF
- Value:
- < 0.4
- Basis:
- other: whole fish (not clearly specified if wet or dry weight)
- Remarks on result:
- other: Conc.in environment / dose:2.5 mg/l
- Type:
- BCF
- Value:
- < 3.9
- Basis:
- other: whole fish (not clearly specified if wet or dry weight)
- Remarks on result:
- other: Conc.in environment / dose:0.25 mg/l
- Validity criteria fulfilled:
- yes
- Endpoint:
- bioaccumulation: aquatic / sediment
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Scientifically accepted calculation method
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
- Principles of method if other than guideline:
- Estimation of BCF, BAF and biotransformation rate using BCFBAF v3.01
- GLP compliance:
- no
- Test organisms (species):
- other: fish
- Details on estimation of bioconcentration:
- BASIS INFORMATION
- Measured/calculated logPow: measured
BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01 (EPISuite v4.11)
- Result based on measured log Pow of: 0.8 - Type:
- BCF
- Value:
- 3.16 L/kg
- Basis:
- not specified
- Calculation basis:
- steady state
- Remarks on result:
- other: The substance is within the applicability domain of the BCFBAF submodel: Bioconcentration factor (BCF; Meylan et al., 1997/1999).
- Type:
- BCF
- Value:
- 1.121 L/kg
- Basis:
- not specified
- Calculation basis:
- steady state
- Remarks on result:
- other: Upper trophic, incl. biotransformation estimates; The substance is within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003). However, the no. of instances was exceeded in two cases.
- Type:
- BCF
- Value:
- 1.568 L/kg
- Basis:
- not specified
- Calculation basis:
- steady state
- Remarks on result:
- other: Upper trophic, incl. biotransformation rate of zero; The substance is within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
- Type:
- BAF
- Value:
- 1.121 L/kg
- Basis:
- not specified
- Remarks on result:
- other: Upper trophic, incl. biotransformation estimates; The substance is within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003). However, the no. of instances was exceeded in two cases.
- Type:
- BAF
- Value:
- 1.577 L/kg
- Basis:
- not specified
- Remarks on result:
- other: Upper trophic, incl. biotransformation rate of zero; The substance is within the applicability domain of the BCFBAF submodel: Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003).
- Details on kinetic parameters:
- Biotransformation half-life (days): 0.01355
Biotransformation rate (kM, normalised to 10 g fish at 15 °C): 51.17 / d
The substance is within the applicability domain of the BCFBAF submodel: Biotransformation rate in fish (kM; Arnot et al., 2008a/b). - Executive summary:
QPRF: BCFBAF v3.01
1.
Substance
See “Test material identity”
2.
General information
2.1
Date of QPRF
See “Data Source (Reference)”
2.2
QPRF author and contact details
See “Data Source (Reference)”
3.
Prediction
3.1
Endpoint
(OECD Principle 1)Endpoint
Bioaccumulation (aquatic)
Dependent variable
- Bioconcentration factor (BCF)
- Bioaccumulation factor (BAF; 15 °C)
- Biotransformation rate (kM) and half-life
3.2
Algorithm
(OECD Principle 2)Model or submodel name
BCFBAF
Submodels:
1) Bioconcentration factor (BCF; Meylan et al., 1997/1999)
2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b)
3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
Model version
v. 3.01
Reference to QMRF
Estimation of Bioconcentration, bioaccumulation and biotransformation in fish using BCFBAF v3.01 (EPI Suite v4.11)
Predicted value (model result)
See “Results and discussion”
Input for prediction
Chemical structure via CAS number or SMILES; log Kow (optional)
Descriptor values
- SMILES: structure of the compound as SMILES notation
- log Kow
- Molecular weight
3.3
Applicability domain
(OECD principle 3)Domains:
1) Bioconcentration factor (BCF; Meylan et al., 1997/1999)
a) Ionic/non-Ionic
The substance is ionic.
b) Molecular weight (range of test data set):
- Ionic: 68.08 to 991.80
- Non-ionic: 68.08 to 959.17
(On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)
The substance is within range (468.56 g/mol).
c) log Kow (range of test data set):
- Ionic: -6.50 to 11.26
- Non-ionic: -1.37 to 11.26
(On-Line BCFBAF Help File, Ch. 7.1.3 Estimation Domain and Appendix G)
The substance is within range (0.8).
d) Maximum number of instances of correction factor in any of the training set compounds (On-Line BCFBAF Help File, Appendix E)
Not applicable as correction factors were not used.
2) Biotransformation rate in fish (kM; Arnot et al., 2008a/b)
a) The substance does not appreciably ionize at physiological pH.
(On-Line BCFBAF Help File, Ch. 7.2.3)
Not fulfilled
b) Molecular weight (range of test data set): 68.08 to 959.17
(On-Line BCFBAF Help File, Ch. 7.2.3)
The substance is within range (468 .56 g/mol).
c) The molecular weight is ≤ 600 g/mol.
(On-Line BCFBAF Help File, Ch. 7.2.3)
fulfilled
d) Log Kow: 0.31 to 8.70
(On-Line BCFBAF Help File, Ch. 7.2.3)
The substance is within range (0.8).
e) The substance is no metal or organometal, pigment or dye, or a perfluorinated substance.
(On-Line BCFBAF Help File, Ch. 7.2.3)
fulfilled
f) Maximum number of instances of biotransformation fragments in any of the training set compounds (On-Line BCFBAF Help File, Appendix F)
exceeded by one number in two instances.
3) Arnot & Gobas BAF and steady-state BCF Arnot & Gobas, 2003)
a) Log Kow ≤ 9
(On-Line BCFBAF Help File, Ch. 7.3.1)
fulfilled
b) The substance does not appreciably ionize.
(On-Line BCFBAF Help File, Ch. 7.3.1)
Not fulfilled
c) The substance is no pigment, dye, or perfluorinated substance.
(On-Line BCFBAF Help File, Ch. 7.3.1)
fulfilled
3.4
The uncertainty of the prediction
(OECD principle 4)1. Bioconcentration factor (BCF; Meylan et al., 1997/1999)
Statistical accuracy of the training data set (non-ionic plus ionic data):
- Correlation coefficient (r2) = 0.833
- Standard deviation = 0.502 log units
- Absolute mean error = 0.382 log units
2. Biotransformation Rate in Fish (kM)
Statistical accuracy (training set):
- Correlation coefficient (r2) = 0.821
- Correlation coefficient (Q2) = 0.753
- Standard deviation = 0.494 log units
- Absolute mean error = 0.383 log units
3. Arnot-Gobas BAF/BCF model
No information on the statistical accuracy given in the documentation.
3.5
The chemical mechanisms according to the model underpinning the predicted result
(OECD principle 5)1. The BCF model is mainly based on the relationship between bioconcentration and hydrophobicity. The model also takes into account the chemical structure and the ionic/non-ionic character of the substance.
2. Bioaccumulation is the net result of relative rates of chemical inputs to an organism from multimedia exposures (e.g., air, food, and water) and chemical outputs (or elimination) from the organism.
3. The model includes mechanistic processes for bioconcentration and bioaccumulation such as chemical uptake from the water at the gill surface (BCFs and BAFs) and the diet (BAFs only), and chemical elimination at the gill surface, fecal egestion, growth dilution and metabolic biotransformation (Arnot and Gobas 2003). Other processes included in the calculations are bioavailability in the water column (only the freely dissolved fraction can bioconcentrate) and absorption efficiencies at the gill and in the gastrointestinal tract.
References
- Arnot JA, Gobas FAPC. 2003. A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs. QSAR and Combinatorial Science 22: 337-345.
- Arnot JA, Mackay D, Parkerton TF, Bonnell M. 2008a. A database of fish biotransformation rates for organic chemicals. Environmental Toxicology and Chemistry 27(11), 2263-2270.
- Arnot JA, Mackay D, Bonnell M. 2008b.Estimating metabolic biotransformation rates in fish from laboratory data. Environmental Toxicology and Chemistry 27: 341-351.
- Meylan, W.M., Howard, P.H, Aronson, D., Printup, H. and S. Gouchie. 1997. "Improved Method for Estimating Bioconcentration Factor (BCF) from Octanol-Water Partition Coefficient", SRC TR-97-006 (2nd Update), July 22, 1997; prepared for: Robert S. Boethling, EPA-OPPT, Washington, DC; Contract No. 68-D5-0012; prepared by: ; Syracuse Research Corp., Environmental Science Center, 6225 Running Ridge Road, North Syracuse, NY 13212.
- Meylan, WM, Howard, PH, Boethling, RS et al. 1999. Improved Method for Estimating Bioconcentration / Bioaccumulation Factor from Octanol/Water Partition Coefficient. Environ. Toxicol. Chem. 18(4): 664-672 (1999).
- US EPA (2012). On-Line BCFBAF Help File.
Identified Correction Factors (Appendix E), Biotransformation Fragments and Coefficient values (Appendix F)
No correction factors applied (Appendix E).
Appendix F: kM Biotransformation Fragments & Coefficient Values . The Training Set used to derive the Coefficient Values listed below contained a total of 421 compounds (see Appendix I for the compound list). . Fragment Description Coefficient value No. compounds containing fragment in total training set Maximum number of each fragment in any individual compound No. of instances of each fragment for the current substance Aliphatic acid [-C(=O)-OH] 0.38030117 1 2 3 Triazine ring (symmetric) -0.01226285 2 1 1 Aromatic amine [-NH2 or -NH-] -0.28895783 31 2 3 -CH2- [linear] 0.02418707 109 28 15 Assessment of Applicability Domain Based on Molecular Weight and log Kow
1. Bioconcentration Factor (BCF; Meylan et al., 1997/1999) Training set: Molecular weights Ionic Non-ionic Minimum 68.08 68.08 Maximum 991.80 959.17 Average 244.00 244.00 Assessment of molecular weight Molecular weight within range of training set. Training set: Log Kow Ionic Non-ionic Minimum -6.50 -1.37 Maximum 11.26 11.26 Assessment of log Kow Log Kow within range of training set. 2. Biotransformation Rate in Fish (kM; Arnot et al., 2008a/b) Training set: Molecular weights Minimum 68.08 Maximum 959.17 Average 259.75 Assessment of molecular weight Molecular weight within range of training set. Training set: Log Kow Minimum 0.31 Maximum 8.70 Assessment of log Kow Log Kow within range of training set.
Referenceopen allclose all
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.000356 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)
Log Kow (experimental): -1.00
Log Kow used by BCF estimates: -2.30 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.50
Correction(s): Value
Correction Factors Not Used for Log Kow < 1
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
Type |
Num |
log Biotransformation Fragment Description |
Coeff |
Value |
Frag |
3 |
Aliphatic alcohol[-OH] |
-0.0616 |
-0.1847 |
Frag |
1 |
Tertiary amine |
-0.7829 |
-0.7829 |
Frag |
6 |
-CH2-[linear] |
0.0242 |
0.1451 |
L Kow |
* |
Log Kow =-2.30 (user-entered ) |
0.3073 |
-0.7069 |
MolWt |
* |
Molecular Weight Parameter |
|
-0.3826 |
Const |
* |
Equation Constant |
|
-1.5371 |
RESULT |
LOG Bio Half-Life (days) |
-3.4490 |
||
RESULT |
Bio Half-Life (days) |
0.0003556 |
||
NOTE |
Bio Half-Life Normalized to 10 g fish at 15 °C |
Biotransformation Rate Constant:
kM (Rate Constant): 125 /day (10 gram fish) **
kM (Rate Constant): 70.29 /day (100 gram fish) **
kM (Rate Constant): 39.53 /day (1 kg fish) **
kM (Rate Constant): 22.23 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value.
kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8931 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.8931 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.031 (BCF = 0.9316 L/kg wet-wt)
Estimated Log BAF (mid trophic) = -0.031 (BAF = 0.9316 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9403 L/kg wet-wt)
Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9403 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8935 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.8935 L/kg wet-wt)
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 0.0135 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 0.05 (BAF = 1.12 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 0.80 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
TYPE |
NUM |
LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
Aliphatic acid [-C(=O)-OH] |
0.3803 |
1.1409 |
Frag |
1 |
Triazine ring (symmetric) |
-0.0123 |
-0.0123 |
Frag |
3 |
Aromatic amine [-NH2 or -NH-] |
-0.2890 |
-0.8669 |
Frag |
15 |
-CH2- [linear] |
0.0242 |
0.3628 |
L Kow |
* |
Log Kow = 0.80 (user-entered ) |
0.3073 |
0.2459 |
MolWt |
* |
Molecular Weight Parameter |
|
-1.2015 |
Const |
* |
Equation Constant |
|
-1.5371 |
RESULT |
LOG Bio Half-Life (days) |
-1.8682 |
||
RESULT |
Bio Half-Life (days) |
0.01355 |
||
NOTE |
Bio Half-Life Normalized to 10 g fish at 15 deg C |
Biotransformation Rate Constant:
kM (Rate Constant): 51.17 /day (10 gram fish)
kM (Rate Constant): 28.77 /day (100 gram fish)
kM (Rate Constant): 16.18 /day (1 kg fish)
kM (Rate Constant): 9.099 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 0.050 (BCF = 1.121 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.050 (BAF = 1.121 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.063 (BCF = 1.157 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.063 (BAF = 1.157 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.064 (BCF = 1.159 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.064 (BAF = 1.159 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 0.195 (BCF = 1.568 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 0.198 (BAF = 1.577 L/kg wet-wt)
Description of key information
Accumulation in organisms is not to be expected.
Key value for chemical safety assessment
Additional information
The compound consists of a triazine part and an amine part. Under environmental conditions it is present in its dissociated form (a triazine part and an amine part). The octanol-water partition coefficient (log Kow) of either of the compounds is well below 3 (triazine part: log Kow = 0.8; amine part: log Kow = -2.3) and thus an accumulation in organisms is not to be expected. This assumption is further supported by experimental data on the amine part and QSAR estimates on the triazine and the amine part, respectively. It can therefore be concluded that an accumulation in organissm is not to be expected.
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