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Diss Factsheets

Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Administrative data

Link to relevant study record(s)

Reference
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

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)
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.

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.