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EC number: 800-884-5 | CAS number: 1154308-86-7
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 18 June 2021
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other:
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under "attached justification" for methodology and QPRF
- 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) was predicted for the test substance using BCFBAF v3.02 program of EPI SuiteTM v 4.11. Since the test substance is majorly non-ionic with only one ionic impurity (i.e., impurity 2), both regression-based and Arnot-Gobas BAF-BCF based methods were used for the BCF predictions, using SMILES codes as the input parameter.
- Details on estimation of bioconcentration:
- The Bioconcentration factor (BCF) was predicted for the test substance using BCFBAF v3.02 program of EPI SuiteTM v 4.11. Since the test substance is majorly non-ionic with only one ionic impurity (i.e., impurity 2), both regression-based and Arnot-Gobas BAF-BCF based methods were used for the BCF predictions, using SMILES codes as the input parameter.
- Key result
- Type:
- BCF
- Value:
- ca. 3.16 - ca. 372 other: L/Kg ww
- Basis:
- whole body w.w.
- Calculation basis:
- other: regression-based method
- Remarks on result:
- other: low bioaccumulation potential
- Key result
- Type:
- BCF
- Value:
- ca. 22.47 - ca. 70.82 other: L/Kg ww
- Basis:
- whole body w.w.
- Calculation basis:
- other: Arnot-Gobas method
- Remarks:
- (used for only the non-ionic constituents)
- Remarks on result:
- other:
- Remarks:
- low bioaccumulation potential
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- Using regression-based and Arnot-gobas based methods of the BCFBAF v.3.02 program (EPI SuiteTM v4.11) for constituents, the BCF values were predicted to range from 3.16 to 372 L/kg ww , indicating low bioaccumulation potential.
- Executive summary:
The Bioconcentration factor (BCF) value of test substance was predicted using regression-based and Arnot-Gobas BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). Considering that the test substance is majorly non-ionic with only one ionic impurity (i.e., impurity 2), both regression-based and Arnot-Gobas BAF-BCF based methods were used for the BCF predictions and using SMILES codes as the input parameter. Using the regression-based equations, the BCF values were predicted to range from be 3.16 to 372 L/kg ww. While using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformations), the upper trophic BCF values were predicted to range from 22.47 to 70.82 L/kg ww (US EPA, 2019). The test substance and the two impurities were within the general and molecular descriptor domain criteria for both the submodels, except for impurity 2 which is ionic and out of domain for Arnot-Gobas submodel. Therefore, the prediction for impurity 2 using Arnot-Gobas submodel was discarded. Further for the structural domain, the three closest structural analogues (with 40-54% similarity) had some differences in the functional groups and the log BCF predictions as discussed in Sections 3.4 of QPRF, therefore the predictions are considered to be accurate with moderate uncertainty.Overall, considering the BCF predictions values based on either regression or Arnot-Gobas methods, the test substance can be considered to have a low bioaccumulation potential.
Reference
Results:
The estimated BCF values for the different constituents using the regression-based equation and Arnot-Gobas methods were as follows:
SMILES | Constituents | Concentration range (%) | BCF (L/kg wet-wt) BCFBAF (regression based) |
Domain evaluation | BCF (L/kg wet-wt) BCFBAF (Arnot-Gobas methodology based) |
Domain evaluation |
CC(CC(=O)NCCO)CC(C)(C)C | N-(2-hydroxyethyl)-3,5,5-trimethylhexanamide | >=70 - <=90 % | 372 | ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) | 70.82 | ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) |
CC(CC(CC(NCCOC(CC(CC(C)(C)C)C)=O)=O)C)(C)C | 2-(3,5,5-trimethylhexanoyl)amino)ethyl 3,5,5-trimethylhexanoate | >=5 - <=15 % | 372 | ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) | 22.47 | ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) |
CC(CC(=O)O)CC(C)(C)C | 3,5,5-trimethylhexanoic acid | >=0 - <3 % | 3.16 | ID – general domain (not inorganic or organometallic); ID – molecular descriptors (MW and Log Kow) | 662.7 | OD – general domain (ionic substance); ID - molecular descriptors (MW and Log Kow) |
Details on resullt | |||
N-(2-hydroxyethyl)-3,5,5-trimethylhexanamide | SMILES : CC(CC(=O)NCCO)CC(C)(C)C | Domain evaluation | |
CHEM : | |||
MOL FOR: C11 H23 N1 O2 | MW | Max | |
MOL WT : 201.31 | ID | 991.8 | |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 2.57 (BCF = 372 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 0.17 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 1.85 (BAF = 70.8 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 1.58 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 4.40 (user entered) | |||
Equation Used to Make BCF estimate: | |||
Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 2.570 (BCF = 371.6 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 1 | Aliphatic alcohol [-OH] | -0.0616 | -0.0616 | |||
Frag | 1 | Amide [-C(=O)-N or -C(=S)-N] | -0.5952 | -0.5952 | |||
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984 | |||
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | |||
Frag | 4 | -CH2- [linear] | 0.0242 | 0.0967 | |||
Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | |||
L Kow| * | Log Kow = 4.40 (user-entered ) | 0.3073 | 1.3523 | |||
MolWt| * | Molecular Weight Parameter | | -0.5162 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -0.7703 | |||
RESULT | Bio Half-Life (days) | | 0.1697 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 4.084 /day (10 gram fish) | |||
kM (Rate Constant): 2.297 /day (100 gram fish) | |||
kM (Rate Constant): 1.291 /day (1 kg fish) | |||
kM (Rate Constant): 0.7262 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 1.850 (BCF = 70.82 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.850 (BAF = 70.83 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 1.974 (BCF = 94.25 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 1.976 (BAF = 94.52 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 2.010 (BCF = 102.4 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 2.023 (BAF = 105.5 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.393 (BCF = 2469 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 4.016 (BAF = 1.037e+004 L/kg wet-wt) | |||
2-(3,5,5-trimethylhexanoyl)amino)ethyl 3,5,5-trimethylhexanoate | SMILES : CC(CC(CC(=O)(NCCOC(=O)(CC(CC(C)(C)C)C)))C)(C)C | ||
CHEM : | |||
MOL FOR: C20 H39 N1 O3 | MW | Max | |
MOL WT : 341.54 | ID | 991.8 | |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 2.57 (BCF = 372 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 0.0513 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 1.35 (BAF = 22.5 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | log Kow | Max | |
Log Kow (estimated) : 5.84 | ID | 11.26 | |
Log Kow (experimental): not available from database | |||
Log Kow used by BCF estimates: 4.40 (user entered) | |||
Equation Used to Make BCF estimate: | |||
Log BCF = 0.6598 log Kow - 0.333 + Correction | |||
Correction(s): Value | |||
No Applicable Correction Factors | |||
Estimated Log BCF = 2.570 (BCF = 371.6 L/kg wet-wt) | |||
=========================================================== | |||
Whole Body Primary Biotransformation Rate Estimate for Fish: | |||
=========================================================== | |||
------+-----+--------------------------------------------+---------+--------- | |||
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE | |||
------+-----+--------------------------------------------+---------+--------- | |||
Frag | 1 | Ester [-C(=O)-O-C] | -0.7605 | -0.7605 | |||
Frag | 1 | Amide [-C(=O)-N or -C(=S)-N] | -0.5952 | -0.5952 | |||
Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969 | |||
Frag | 8 | Methyl [-CH3] | 0.2451 | 1.9608 | |||
Frag | 6 | -CH2- [linear] | 0.0242 | 0.1451 | |||
Frag | 2 | -CH- [linear] | -0.1912 | -0.3825 | |||
L Kow| * | Log Kow = 4.40 (user-entered ) | 0.3073 | 1.3523 | |||
MolWt| * | Molecular Weight Parameter | | -0.8758 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | -1.2897 | |||
RESULT | Bio Half-Life (days) | | 0.05132 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 13.51 /day (10 gram fish) | |||
kM (Rate Constant): 7.595 /day (100 gram fish) | |||
kM (Rate Constant): 4.271 /day (1 kg fish) | |||
kM (Rate Constant): 2.402 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 1.352 (BCF = 22.47 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 1.352 (BAF = 22.47 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 1.482 (BCF = 30.3 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 1.482 (BAF = 30.33 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 1.521 (BCF = 33.18 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 1.528 (BAF = 33.72 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.393 (BCF = 2469 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 4.016 (BAF = 1.037e+004 L/kg wet-wt) | |||
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
3,5,5-trimethylhexanoic acid | SMILES : CC(CC(=O)O)CC(C)(C)C | ||
CHEM : | |||
MOL FOR: C9 H18 O2 | MW | Max | |
MOL WT : 158.24 | ID | 991.8 | |
--------------------------------- BCFBAF v3.01 -------------------------------- | |||
Summary Results: | |||
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt) | |||
Biotransformation Half-Life (days) : 2.13 (normalized to 10 g fish) | |||
Log BAF (Arnot-Gobas upper trophic): 2.82 (BAF = 667 L/kg wet-wt) | |||
============================= | |||
BCF (Bioconcentration Factor): | |||
============================= | |||
Log Kow (estimated) : 3.34 | log Kow | Max | |
Log Kow (experimental): not available from database | ID | 11.26 | |
Log Kow used by BCF estimates: 4.40 (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 | 1 | Aliphatic acid [-C(=O)-OH] | 0.3803 | 0.3803 | |||
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984 | |||
Frag | 4 | Methyl [-CH3] | 0.2451 | 0.9804 | |||
Frag | 2 | -CH2- [linear] | 0.0242 | 0.0484 | |||
Frag | 1 | -CH- [linear] | -0.1912 | -0.1912 | |||
L Kow| * | Log Kow = 4.40 (user-entered ) | 0.3073 | 1.3523 | |||
MolWt| * | Molecular Weight Parameter | | -0.4058 | |||
Const| * | Equation Constant | | -1.5371 | |||
============+============================================+=========+========= | |||
RESULT | LOG Bio Half-Life (days) | | 0.3289 | |||
RESULT | Bio Half-Life (days) | | 2.132 | |||
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C | | |||
============+============================================+=========+========= | |||
Biotransformation Rate Constant: | |||
kM (Rate Constant): 0.325 /day (10 gram fish) | |||
kM (Rate Constant): 0.1828 /day (100 gram fish) | |||
kM (Rate Constant): 0.1028 /day (1 kg fish) | |||
kM (Rate Constant): 0.0578 /day (10 kg fish) | |||
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): | |||
Estimated Log BCF (upper trophic) = 2.821 (BCF = 662.7 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 2.824 (BAF = 666.6 L/kg wet-wt) | |||
Estimated Log BCF (mid trophic) = 2.852 (BCF = 711.2 L/kg wet-wt) | |||
Estimated Log BAF (mid trophic) = 2.867 (BAF = 736.3 L/kg wet-wt) | |||
Estimated Log BCF (lower trophic) = 2.850 (BCF = 707.5 L/kg wet-wt) | |||
Estimated Log BAF (lower trophic) = 2.893 (BAF = 781.5 L/kg wet-wt) | |||
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): | |||
Estimated Log BCF (upper trophic) = 3.393 (BCF = 2469 L/kg wet-wt) | |||
Estimated Log BAF (upper trophic) = 4.016 (BAF = 1.037e+004 L/kg wet-wt) |
Description of key information
Using regression-based and Arnot-Gobas based methods of the BCFBAF v.3.02 program (EPI SuiteTM v4.11) for constituents, the BCF values were predicted to range from 3.16 to 372 L/kg ww, indicating low bioaccumulation potential.
Key value for chemical safety assessment
- BCF (aquatic species):
- 372 L/kg ww
Additional information
The Bioconcentration factor (BCF) value of test substance was predicted using regression-based and Arnot-Gobas BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). Considering that the test substance is majorly non-ionic with only one ionic impurity (i.e., impurity 2), both regression-based and Arnot-Gobas BAF-BCF based methods were used for the BCF predictions and using SMILES codes as the input parameter. Using the regression-based equations, the BCF values were predicted to range from be 3.16 to 372 L/kg ww. While using the Arnot-Gobas BAF-BCF sub-model, which uses mitigating factors (e.g., growth dilution and metabolic biotransformations), the upper trophic BCF values were predicted to range from 22.47 to 70.82 L/kg ww (US EPA, 2019). The test substance and the two impurities were within the general and molecular descriptor domain criteria for both the submodels, except for impurity 2 which is ionic and out of domain for Arnot-Gobas submodel. Therefore, the prediction for impurity 2 using Arnot-Gobas submodel was discarded. Further for the structural domain, the three closest structural analogues (with 40-54% similarity) had some differences in the functional groups (e.g., absence of amde group) and the log BCF predictions, therefore the predictions are considered to be accurate with moderate uncertainty.Overall, considering the BCF predictions values based on either regression or Arnot-Gobas methods, the test substance can be considered to have a low bioaccumulation potential.
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