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EC number: 287-625-4 | CAS number: 85566-16-1
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 2022
- 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
- Remarks:
- Different valid QSAR models were used to support other experimental data and QSAR predictions. They are all summarized in table 2
- Principles of method if other than guideline:
- 1. SOFTWARE
Several models were used:
- EPISUITE 4.1
- OASIS Catalogic v.5.15.2.14
2. MODEL (incl. version number)
- BCFBAF v3.01 model EPISUITE 4.1, Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates), mid-trophic level
- OASIS Catalogic v.5.15.2.14, BCF baseline model v.05.12
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
see table 1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.
5. APPLICABILITY DOMAIN
The structures are within the applicability domain of the models
6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF). - Specific details on test material used for the study:
- The test item is an UVCB with two identified components:
CAS 112-70-9 ( quantity: 29-41 %) and CAS 629-76-5 (quantity: 12-19 %). 38-59 % of the test item are an isomeric mixture of branched C13 and C15 alcohols which can not be identified analytically. Therefore, 16 possible structures were chosen by an expert group (see table 1) for QSAR calculations. In total, QSAR predictions for 18 structures were performed. - Test organisms (species):
- other: fish model
- Type:
- BCF
- Value:
- >= 316 - <= 1 513
- Basis:
- whole body w.w.
- Remarks on result:
- other: Catalogic baseline including all mitigating factors, the structures are within the applicability domain of the model
- Type:
- BCF
- Value:
- >= 562 - <= 1 000 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: EPISUITE, BCFBAF model, Arnot- Gobas BCF mid trophic level, incl. biotransformation, structures are within the applicability domain of the model
- Details on results:
- Predicted value (model result):
from 2.50 to 3.18 log(L/kg) wet
Concomitant predictions :
logBCFmax from 3.85 log(L/kg) wet to 4.44 log(L/kg) wet
DiamMax Min values from 10.72Å to 12.94Å
DiamMax Max values from 16.89Å to 22.27Å
DiamMax Average from 13.76Å to 16.45Å
relative mitigating effect of Acids = 0.0000
relative mitigating effect of Metabolism from 0.5813 to 0.7420
relative mitigating effect of Phenols = 0.0000
relative mitigating effect of Size3 from 0.2580 to 0.4195
relative mitigating effect of Watersolubility from 0.0000 to 0.0002 - Validity criteria fulfilled:
- yes
- Remarks:
- The structures are within the applicability domain of the model (see attached file "Bioaccumualation_applicability domain_structures")
- Conclusions:
- All QSAR models indicates a low potential to accumulate in organisms
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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:
- For the QMRF, see 'Overall remarks, attachments'.
For the QPRF, see 'Executive summary'. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using BCFBAF (v3.01)
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Substance name (as in EPISuite CAS inventory): 1-Tridecanol
- SMILES: CCCCCCCCCCCCCO - Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: EPISuite-BCFBAF (version 3.01)
- Result based on calculated log Pow of: 5.26 - Type:
- BCF
- Value:
- 11 740 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas estimated log BCF (upper trophic) assuming a biotransformation rate of zero.
- Key result
- Type:
- BCF
- Value:
- 470 L/kg
- Remarks on result:
- other: Arnot-Gobas estimated log BCF (upper trophic) including biotransformation rate estimates.
- Type:
- BAF
- Value:
- 282 700 L/kg
- Remarks on result:
- other: Arnot-Gobas estimated log BAF (upper trophic) assuming a biotransformation rate of zero.
- Type:
- BAF
- Value:
- 475 L/kg
- Remarks on result:
- other: Arnot-Gobas estimated log BAF (upper trophic) including biotransformation rate estimates.
- 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 non-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 (200.4 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 (5.26).
d) Maximum number of instances of correction factor in any of the training set compounds (On-Line BCFBAF Help File, Appendix E)
Not exceeded.
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)
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 (200.4 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 (5.26).
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)
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)
Correction Factors: Not used for Log Kow < 1.
Biotransformation Fragments and Coefficient values (Appendix F)
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
Linear C4 terminal chain [CCC-CH3]
0.03412373
43
3
1
Aliphatic alcohol [-OH]
-0.06155701
7
3
1
Methyl [-CH3]
0.24510529
170
12
1
-CH2- [linear]
0.02418707
109
28
12
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.
3. Arnot-Gobas BAF/BCF (Arnot & Gobas, 2003)
Assessment of log Kow: Log Kow within acceptable range (log Kow ≤ 9).
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key 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:
- For the QMRF, see 'Overall remarks, attachments'.
For the QPRF, see 'Executive summary'. - Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Calculation using BCFBAF (v3.01)
- GLP compliance:
- no
- Specific details on test material used for the study:
- - Substance name (as in EPISuite CAS inventory): 1-Pentadecanol
- SMILES: CCCCCCCCCCCCCCCO - Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: EPISuite-BCFBAF (version 3.01)
- Result based on calculated log Pow of: 6.24 - Type:
- BCF
- Value:
- 20 720 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas estimated log BCF (upper trophic) assuming a biotransformation rate of zero.
- Type:
- BCF
- Value:
- 678 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas estimated log BCF (upper trophic) including biotransformation rate estimates.
- Type:
- BAF
- Value:
- 4 435 000 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas estimated log BAF (upper trophic) assuming a biotransformation rate of zero.
- Type:
- BAF
- Value:
- 971 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas estimated log BAF (upper trophic) including biotransformation rate estimates.
- 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 non-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 (228.4 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 (6.24).
d) Maximum number of instances of correction factor in any of the training set compounds (On-Line BCFBAF Help File, Appendix E)
Not exceeded.
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)
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 (228.4 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 (6.24).
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)
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)
Correction Factors: Not used for Log Kow < 1.
Biotransformation Fragments and Coefficient values (Appendix F)
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
Linear C4 terminal chain [CCC-CH3]
0.03412373
43
3
1
Aliphatic alcohol [-OH]
-0.06155701
7
3
1
Methyl [-CH3]
0.24510529
170
12
1
-CH2- [linear]
0.02418707
109
28
14
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.
3. Arnot-Gobas BAF/BCF (Arnot & Gobas, 2003)
Assessment of log Kow: Log Kow within acceptable range (log Kow ≤ 9).
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Justification for type of information:
- See the OECD SIDS (2006) category approach under IUCLID section 13: 'Assessment reports'.
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Test organisms (species):
- other: fish
- Key result
- Type:
- BCF
- Value:
- >= 470 - <= 678 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: as determined from read-across to C13 alcohol, linear (lower value) and C15 alcohol, linear (higher value).
- Type:
- BAF
- Value:
- >= 476 - <= 971 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: as determined from read-across to C13 alcohol, linear (lower value) and C15 alcohol, linear (higher value).
- 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: Peer reviewed data
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 305 (Bioconcentration: Flow-through Fish Test)
- GLP compliance:
- not specified
- Test organisms (species):
- Oncorhynchus mykiss (previous name: Salmo gairdneri)
- Details on test organisms:
- TEST ORGANISM
- Common name: rainbow trout
- Age at study initiation: juvenile
- Weight at study initiation: 0.2 - 0.9 g
- Lipid content: 3.5 - 5.8% - Route of exposure:
- aqueous
- Test type:
- flow-through
- Water / sediment media type:
- natural water: freshwater
- Total exposure / uptake duration:
- 10 d
- Total depuration duration:
- 4 d
- Nominal and measured concentrations:
- Two test concentrations
- Type:
- BCF
- Value:
- < 100 dimensionless
- Details on results:
- - Uptake phase: fish attained rapidly a steady-state concentration of alcohols
- Rapid elimination occurred after transfer to clean water
Referenceopen allclose all
Table 2: Overview QSAR predictions for possible and identified structures of the UVCB. All structures are within the applicability domain of the models.
ID | CAS number | Chemical name | SMILES | Molecular weight | Bioaccumulation: aquatic | Bioaccumulation: aquatic |
BCF | BCF | |||||
Chemical #1 | 112-70-9 | Tri-decanol | CCCCCCCCCCCCCO | 200.37 | 2.8 | 2.65 |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #2 | 629-76-5 | Penta-decanol | CCCCCCCCCCCCCCCO | 228.42 | 2.97 | 3.05 |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #3 | No CAS number | CCCCCCCC(CO)CCCC | 200.37 | 2.81 | 2.7 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #4 | No CAS number | CCCCCCCCCC(CO)CCCC | 228.42 | 3 | 3.18 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #5 | No CAS number | CCCCCCCCCCCC(CC)CO | 228.42 | 2.97 | 3.1 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #6 | No CAS number | CCCCCCCCCC(CC)CO | 200.37 | 2.78 | 2.63 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #7 | No CAS number | CCCCCCCCCCC(C)CO | 200.37 | 2.78 | 2.5 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #1.2 | No CAS number | CCCCCCCCCCCCC(C)CO | 228.42 | 2.97 | 2.84 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #2.2 | No CAS number | CCCCCCCCC(CO)CCC | 200.37 | 2.78 | 2.7 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #8 | No CAS number | CCCCCCCCCCC(CO)CCC | 228.42 | 2.97 | 3.02 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #9 | No CAS number | CCCC(CC)CCCCCCCO | 200.37 | 2.75 | 2.76 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #10 | No CAS number | CCC(CC)CCCCCCCCO | 200.37 | 2.75 | 2.74 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #11 | No CAS number | CCCC(CC)CCCCCCCCCO | 228.42 | 2.94 | 3.16 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #12 | No CAS number | CCC(C)CCCCCCCCCO | 200.37 | 2.75 | 2.57 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #3.2 | No CAS number | CCC(CC)CCCCCCCCCCO | 228.42 | 2.94 | 3.12 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #13 | No CAS number | CCC(CC)CCCCCCCCCCO | 200.37 | 2.94 | 3.12 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #14 | No CAS number | CCC(C)CCCCCCCCCCCO | 228.42 | 2.94 | 2.93 | |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio | |||||
Chemical #15 | 58524-92-8 | Isopentadecanol- | CC(C)CCCCCCCCCCCCO | 228.42 | 2.94 | 2.94 |
log(L/kg) | log(L/kg) | |||||
Endpoint: BCF | Test organisms (species): Cyprinus carpio |
Summary Results:
Log BCF (regression-based estimate): 1.76 (BCF = 58.1 L/kg wet-wt)
Biotransformation Half-Life (days): 1.19 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.68 (BAF = 476 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.26
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 1.764 (BCF = 58.06 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
TYPE |
NUM |
LOG BIODEGRADATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Linear C4 terminal chain [CCC-CH3] |
0.0341 |
0.0341 |
Frag |
1 |
Aliphatic alcohol [-OH] |
-0.0616 |
-0.0616 |
Frag |
1 |
Methyl [-CH3] |
0.2451 |
0.2451 |
Frag |
12 |
-CH2- [linear] |
0.0242 |
0.2902 |
L Kow |
* |
Log Kow = 5.26 (KowWin estimate) |
0.3073 |
1.6169 |
MolWt |
* |
Molecular Weight Parameter |
-0.5138 |
|
Const |
* |
Equation Constant |
-1.5371 |
|
Result |
Log Bio Half-Life (days) |
0.0739 |
||
Result |
Bio Half-life (days) |
1.186 |
||
Note: Bio Half-Life normalized to 10g fish at 15 °C
Biotransformation Rate Constant:
kM (Rate Constant): 0.5846 /day (10 gram fish)
kM (Rate Constant): 0.3288 /day (100 gram fish)
kM (Rate Constant): 0.1849 /day (1 kg fish)
kM (Rate Constant): 0.104 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.672 (BCF = 469.5 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.677 (BAF = 475.8 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.798 (BCF = 628.4 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.856 (BAF = 718.6 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.835 (BCF = 683.9 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.031 (BAF = 1074 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.070 (BCF = 1.174e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.451 (BAF = 2.827e+005 L/kg wet-wt)
Summary Results:
Log BCF (regression-based estimate): 2.41 (BCF = 258 L/kg wet-wt)
Biotransformation Half-Life (days): 2.25 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.99 (BAF = 971 L/kg wet-wt)
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.24
Equation Used to Make BCF estimate:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Correction(s): Value
Alkyl chains (8+ -CH2- groups) -1.374
Estimated Log BCF = 2.412 (BCF = 258.2 L/kg wet-wt)
Whole Body Primary Biotransformation Rate Estimate for Fish:
TYPE |
NUM |
LOG BIODEGRADATION FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
Linear C4 terminal chain [CCC-CH3] |
0.0341 |
0.0341 |
Frag |
1 |
Aliphatic alcohol [-OH] |
-0.0616 |
-0.0616 |
Frag |
1 |
Methyl [-CH3] |
0.2451 |
0.2451 |
Frag |
14 |
-CH2- [linear] |
0.0242 |
0.3386 |
L Kow |
* |
Log Kow = 6.24 (KowWin estimate) |
0.3073 |
1.9188 |
MolWt |
* |
Molecular Weight Parameter |
-0.5857 |
|
Const |
* |
Equation Constant |
-1.5371 |
|
Result |
Log Bio Half-Life (days) |
0.3522 |
||
Result |
Bio Half-life (days) |
2.25 |
||
Note: Bio Half-Life normalized to 10g fish at 15 °C
Biotransformation Rate Constant:
kM (Rate Constant): 0.308 /day (10 gram fish)
kM (Rate Constant): 0.1732 /day (100 gram fish)
kM (Rate Constant): 0.09741 /day (1 kg fish)
kM (Rate Constant): 0.05478 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.831 (BCF = 677.8 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.987 (BAF = 970.7 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.969 (BCF = 930.2 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.508 (BAF = 3224 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 3.010 (BCF = 1024 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.921 (BAF = 8332 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.316 (BCF = 2.072e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.647 (BAF = 4.435e+006 L/kg wet-wt)
Description of key information
Low bioaccumulative potential of the UVCB is expected based on the assessement of its costituents.
Key value for chemical safety assessment
Additional information
- 29-41% CAS 112-70-9, tridecan-1-ol
- 12-19% CAS 629-76-5, pentadecan-1-ol
The test item is an UVCB with two known and analytically identified components:
Besides that, the substance consists of an isomeric mixture of branched C13 and C15 alcohols (38-59%). Due to the high similarity of the isomeric structures, it is not possible to identify all structures analytically. Therefore, 16 possible and representative branched C13 and C15 alcohol structures were selected theoretically by an expert group. The structures were selected based on different C-chain length and different position of the methyl-group (see table 1 for structure SMILE codes).
The assessment of the bioaccumulative potential of the test item is based on reliable QSAR predictions for the two identified components (CAS 112-70-9 and CAS 629-76-5) of the UVCB (EPIwin). These predictions were supported by additional QSAR calculations for the selected and identified representative structures with OASIS Catalogic and EPIwin.
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of the substance (Q)SAR results were used for assessment of bioaccumulation. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
For the prediction of BCF values for the two identified compounds (CAS 112-70-9 and CAS 629-76-5) the QSAR model EPIwin v.4.11 BCF BAF v.3.01 was used. For CAS 629-76-5) an BCFmax of 20720 L/kg was calculated for the upper trophic level based on the log Kow (Arnot-Gobas), this was reduced by taking into account biotransformation rates to a BCF of 678 L/kg. Slightly lower values were achieved for CAS 112-70-9 with an BCFmax of 11740 L/kg (log Kow based) and an BCF of 470 L/Kg including biotransformation rates.
The log Kow-based BCF (Q)SAR predictions (BCFmax) used take no account of biotransformation/metabolism of alcohols in living organisms. However, the mammalian metabolism of the aliphatic alcohols is highly efficient and proceeds similarly for each of the sub-categories. The first step of the biotransformation the alcohols are oxidised to the corresponding carboxylic acids, followed by a stepwise elimination of C2 units in the mitochondrial β-oxidation process. The metabolic breakdown of mono-branched alcohol isomers is also highly efficient and involves processes that are identical to that of the linear aliphatic alcohols. The presence of a side chain does not terminate the β-oxidation process, however in some cases a single Carbon unit is removed before the C2 elimination can proceed. Based on this information, the BCF predictions including biotransformation rates give a more realistic picture and are therefore used for further assessment.
These findings were supported by further QSAR calculations with the selected representative structures (see table 1). Including biotransformation, BCF values between 562 and 1000 L/kg were predicted for the selected structures by the Arnot-Gobas mid trophic level BCBAF model (EPIsuite). The QSAR model Catalogic BCF baseline predicted similar values with BCF values between 316 and 1513 including all mitigation factors (acids, metabolism, phenols, size and water solubility). With a factor of 0.58 to 0.74 the metabolism factor had the biggest influence on reducing the BCFmax. This underlines the previous made assumptions on the overestimation of bioaccumulation by deriving bioaccumulation potential for the test item from the log Kow without taking into account the metabolism of organisms. This assumption is supported by the results of De Wolf and Parkerton (1999). The authors demonstrate in a study with alcohols (C10, C12, C13) that measured BCF values are much lower than the predicted ones. In their study a BCF of < 100 was determined.All results are summarized in table 2.
In conclusion, the predicted BCF values for the identified and selected structures are within the same range (< 2000). Therefore, a low bioaccumulative potential of the test UVCB is expected.
Table 1: Overview of possible and identified components of the test item
No | SMILES | Name | CAS | Quantity |
1 | CCCCCCCCCCCCCO | tridecan-1-ol | 112-70-9 | 29-41% |
2 | CCCCCCCCCCCCCCCO | pentadecan-1-ol | 629-76-5 | 12-19% |
3 | CCCCCCCC(CO)CCCC | 2-butylnonan-1-ol | - | unknown* |
4 | CCCCCCCCCC(CO)CCCC | 2-butylundecan-1-ol | - | unknown* |
5 | CCCCCCCCCCCC(CC)CO | 2-ethyltridecan-1-ol | - | unknown* |
6 | CCCCCCCCCC(CC)CO | 2-ethylundecan-1-ol | - | unknown* |
7 | CCCCCCCCCCC(C)CO | 2-methyldodecan-1-ol | - | unknown* |
1.2 | CCCCCCCCCCCCC(C)CO | 2-methyltetradecan-1-ol | - | unknown* |
2.2 | CCCCCCCCC(CO)CCC | 2-propyldecan-1-ol | - | unknown* |
8 | CCCCCCCCCCC(CO)CCC | 2-propyldodecan-1-ol | - | unknown* |
9 | CCCC(CC)CCCCCCCO | 8-ethylundecan-1-ol | - | unknown* |
10 | CCC(CC)CCCCCCCCO | 9-ethylundecan-1-ol | - | unknown* |
11 | CCCC(CC)CCCCCCCCCO | 10-ethyltridecan-1-ol | - | unknown* |
12 | CCC(C)CCCCCCCCCO | 10-methyldodecan-1-ol | - | unknown* |
3.2 | CCC(CC)CCCCCCCCCCO | 11-ethyltridecan-1-ol | - | unknown* |
13 | CC(C)CCCCCCCCCCO | 11-methyldodecan-1-ol | - | unknown* |
14 | CCC(C)CCCCCCCCCCCO | 12-methyltetradecan-1-ol | - | unknown* |
15 | CC(C)CCCCCCCCCCCCO | 13-methyltetradecan-1-ol | - | unknown* |
*(part of isomeric mixture 38 -59 %)
Table 2: Summary of all studies and predictions used for the biodegradation assessment.
Adequacy | Study/ prediction | Test item CAS | Guideline/model | Result | Conclusion |
Key | QSAR, 2017 | 629-76-5 | EPIwin, BCFBAF v.3.01 (Arnot-Gobas) | BCFmax = 20720 L/kg; BCF(biotransformation) = 678 L/kg | Not B |
Key | QSAR, 2017 | 112-70-9 | EPIwin, BCFBAF v.3.01 (Arnot-Gobas) | BCFmax = 11740 L/kg; BCF(biotransformation) = 470 L/kg | Not B |
Support | De Wolf & Parkerton, 1999 | alcohols (C10, C12, C13) | OECD 305 | BCF <100 | Not B |
Support | QSAR, 2022 | Identified and possible structures (18) (see table 1 for structures)
| BCFBAF v3.01 model EPISUITE 4.1, Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates) mid-trophic level | BCF = 562-1000 L/kg (incl. biotransformation rates) | Not B |
OASIS Catalogic v.5.15.2.14, BCF baseline model v.05.12 | BCF = 316-1513 (with all mitigating factors) |
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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