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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
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, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QMRF and QPRF including domain evaluation.
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:
Since the test substance ‘2-Propenoic acid, reaction products with dipentaerythritol’ is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions.
Details on estimation of bioconcentration:
Since the test substance ‘2-Propenoic acid, reaction products with dipentaerythritol’ is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions.
Type:
other: BCF - weighted average value estimated from regression-based method
Value:
ca. 138.44 other: L/kg w/w
Basis:
whole body w.w.
Calculation basis:
other: calculated based on estimated log Kow for individual components
Remarks on result:
other: Log BCF 2.14
Key result
Type:
other: BCF - weighted average value estimated from Arnot-Gobas method
Value:
ca. 5.56 other: L/kg w/w
Basis:
whole body w.w.
Calculation basis:
other: calculated based on estimated log Kow for individual components (including biotransformation rate estimates)
Remarks on result:
other: Log BCF 0.75

Results

Table 1: BCF estimation based on regression method

Chemical constituents SMILES Adjusted composition for QSAR Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) BCF (regression based) BCF (regression based)*xi Domain evaluation
Dipentaerythritol hexaacrylate (DPHA) C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C 30 3.39E-01 55.3 18.73 ID - MW, Log kow
Michaël addition of acrylic acid on dipentaerythritol hexaacrylate (DPHA-(AA)n) C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCOC(=O)C=C 9 9.04E-02 58 5.24 ID - MW, Log kow
Dipentaerythritol pentaacrylate (DPPA) O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C 21 2.62E-01 7 1.83 ID - MW, Log kow
Michaël addition of acrylic acid on dipentaerythritol pentaacrylate (DPPA-AA) O=C(OCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C 4 4.38E-02 7.34 0.32 ID - MW, Log kow
Tripentaerythritol octaacrylate (TPOA) C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 0.5 4.05E-03 210 0.85 ID - MW, Log kow
Michaël addition of acrylic acid on tripentaerythritol octaacrylate (TPOA-AA) C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C 7.5 5.58E-02 220 12.28 ID - MW, Log kow
Dipentaerythritol tetraacrylate (DPTTA) O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)CO)CO 5 6.94E-02 3.16 0.22 ID - MW, Log kow
Michaël adduct of acrylic acid on dipentaerythritol tetraacrylate (DPTTA-AA) O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)CCOC(=O)C=C)(COC(=O)C=C)CO)CO 1.5 1.81E-02 3.16 0.06 ID - MW, Log kow
Sum of several dimers corresponding to Michaël addition of OH function from dipentaerythritol pentaacrylate (DPPA) with acrylic double bonds from e.g. DPPA, DPHA, DPPA-AA, DPHA-AA and DPTA C=CC(=O)OCC(COCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 20 1.18E-01 836 98.92 OD - MW, ID - Log kow
Other constituents - 1.5 -     -
        Weighted average BCF 138.44  
        Weighted average log BCF 2.14  

ID - in domain; OD - out domain; MW - molecular weight; Kow - partition coefficient

Table 2: BCF estmation based on Arnot Gobas method

Chemical constituents SMILES Adjusted composition for QSAR Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) BCF (Arnot Gobas) BCF (Arnot Gobas)*xi Domain evaluation
Dipentaerythritol hexaacrylate (DPHA) C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C 30 3.39E-01 6.23 2.11 ID - MW, Log kow
Michaël addition of acrylic acid on dipentaerythritol hexaacrylate (DPHA-(AA)n) C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCOC(=O)C=C 9 9.04E-02 6.268 0.57 ID - MW, Log kow
Dipentaerythritol pentaacrylate (DPPA) O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C 21 2.62E-01 1.852 0.48 ID - MW, Log kow
Michaël addition of acrylic acid on dipentaerythritol pentaacrylate (DPPA-AA) O=C(OCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C 4 4.38E-02 1.9 0.08 ID - MW, Log kow
Tripentaerythritol octaacrylate (TPOA) C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 0.5 4.05E-03 12.5 0.05 ID - MW, Log kow
Michaël addition of acrylic acid on tripentaerythritol octaacrylate (TPOA-AA) C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C 7.5 5.58E-02 12.51 0.70 ID - MW, Log kow
Dipentaerythritol tetraacrylate (DPTTA) O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)CO)CO 5 6.94E-02 1.018 0.07 ID - MW, Log kow
Michaël adduct of acrylic acid on dipentaerythritol tetraacrylate (DPTTA-AA) O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)CCOC(=O)C=C)(COC(=O)C=C)CO)CO 1.5 1.81E-02 1.027 0.02 ID - MW, Log kow
Sum of several dimers corresponding to Michaël addition of OH function from dipentaerythritol pentaacrylate (DPPA) with acrylic double bonds from e.g. DPPA, DPHA, DPPA-AA, DPHA-AA and DPTA C=CC(=O)OCC(COCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 20 1.18E-01 12.51 1.48 OD - MW, ID - Log kow
Other constituents - 1.5 -     -
        Weighted average BCF 5.56  
        Weighted average log BCF 0.75  

BCF - QSAR predictions
SMILES : C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O    
        )C=C    
CHEM  :     
MOL FOR: C28 H34 O13  Domain evaluation MW (Training set)
MOL WT : 578.58 ID   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 1.74 (BCF = 55.3 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 5.44e-006 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.79 (BAF = 6.23 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 3.15     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 3.15 ID min: -1.37 (non-ionic)
max: 11.26
     
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 = 1.742 (BCF = 55.25 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 6 | Ester  [-C(=O)-O-C]                     | -0.7605 | -4.5632    
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969    
 Frag | 1 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0232    
 Frag | 8 | -CH2- [linear]                          | 0.0242 | 0.1935    
 Frag | 18 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.7793    
 Frag | 18 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  3.15 (KowWin estimate)       | 0.3073 | 0.9667    
 MolWt| * | Molecular Weight Parameter               |        | -1.4837    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -5.2645    
  RESULT  |           Bio Half-Life (days)           |        |5.438e-006    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 50 /day (10 gram fish) **    
 kM (Rate Constant): 28.12 /day (100 gram fish) **    
 kM (Rate Constant): 15.81 /day (1 kg fish) **    
 kM (Rate Constant): 8.891 /day (10 kg fish) **    
     
** Predicted value exceeds theoretical whole body maximum value.    
   kM (Rate Constant) of 50 /day is recommended/applied for 10 g fish    
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 0.795 (BCF = 6.23 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.795 (BAF = 6.23 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.902 (BCF = 7.977 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.902 (BAF = 7.977 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.932 (BCF = 8.56 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.933 (BAF = 8.564 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.175 (BCF = 149.7 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.250 (BAF = 178 L/kg wet-wt)    
     
     
SMILES : C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O    
        )CCOC(=O)C=C    
CHEM  :     
MOL FOR: C31 H38 O15  Domain evaluation MW (Training set)
MOL WT : 650.64 ID   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 1.76 (BCF = 58 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 7.05e-007 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.80 (BAF = 6.27 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 3.18     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 3.18 ID min: -1.37 (non-ionic)
max: 11.26
     
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 = 1.763 (BCF = 57.98 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 7 | Ester  [-C(=O)-O-C]                     | -0.7605 | -5.3237    
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969    
 Frag | 1 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0232    
 Frag | 10 | -CH2- [linear]                          | 0.0242 | 0.2419    
 Frag | 18 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.7793    
 Frag | 18 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  3.18 (KowWin estimate)       | 0.3073 | 0.9765    
 MolWt| * | Molecular Weight Parameter               |        | -1.6685    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -6.1517    
  RESULT  |           Bio Half-Life (days)           |        |7.051e-007    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 50 /day (10 gram fish) **    
 kM (Rate Constant): 28.12 /day (100 gram fish) **    
 kM (Rate Constant): 15.81 /day (1 kg fish) **    
 kM (Rate Constant): 8.891 /day (10 kg fish) **    
     
** Predicted value exceeds theoretical whole body maximum value.    
   kM (Rate Constant) of 50 /day is recommended/applied for 10 g fish    
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 0.797 (BCF = 6.268 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.797 (BAF = 6.268 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.905 (BCF = 8.044 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.905 (BAF = 8.044 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.937 (BCF = 8.642 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.937 (BAF = 8.647 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.206 (BCF = 160.9 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.287 (BAF = 193.5 L/kg wet-wt)    
     
     
SMILES : O=C(OCC(COC(=O)C=C)(COC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C)C=C    
CHEM  :     
MOL FOR: C25 H32 O12  Domain evaluation MW (Training set)
MOL WT : 524.53 ID   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.84 (BCF = 7 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 7.22e-006 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.27 (BAF = 1.85 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 1.79     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 1.79 ID min: -1.37 (non-ionic)
max: 11.26
     
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 = 0.845 (BCF = 6.997 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 | 5 | Ester  [-C(=O)-O-C]                     | -0.7605 | -3.8026    
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969    
 Frag | 1 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0232    
 Frag | 8 | -CH2- [linear]                          | 0.0242 | 0.1935    
 Frag | 15 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.4827    
 Frag | 15 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  1.79 (KowWin estimate)       | 0.3073 | 0.5487    
 MolWt| * | Molecular Weight Parameter               |        | -1.3451    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -5.1415    
  RESULT  |           Bio Half-Life (days)           |        |7.219e-006    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 100 /day (10 gram fish) **    
 kM (Rate Constant): 56.23 /day (100 gram fish) **    
 kM (Rate Constant): 31.62 /day (1 kg fish) **    
 kM (Rate Constant): 17.78 /day (10 kg fish) **    
     
** Predicted value exceeds theoretical whole body maximum value.    
   kM (Rate Constant) of 100 /day is recommended/applied for 10 g fish    
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 0.268 (BCF = 1.852 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.268 (BAF = 1.852 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.314 (BCF = 2.059 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.314 (BAF = 2.059 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.322 (BCF = 2.101 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.322 (BAF = 2.101 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 0.870 (BCF = 7.416 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.878 (BAF = 7.549 L/kg wet-wt)    
     
SMILES : O=C(OCC(COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COCC(CO)(COC(=O)C=C)COC(=O)C=C    
        )C=C    
CHEM  :     
MOL FOR: C28 H36 O14  Domain evaluation MW (Training set)
MOL WT : 596.59 ID   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.87 (BCF = 7.34 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 9.36e-007 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.28 (BAF = 1.9 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 1.82     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 1.82 ID min: -1.37 (non-ionic)
max: 11.26
     
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 = 0.866 (BCF = 7.343 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 | 6 | Ester  [-C(=O)-O-C]                     | -0.7605 | -4.5632    
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969    
 Frag | 1 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0232    
 Frag | 10 | -CH2- [linear]                          | 0.0242 | 0.2419    
 Frag | 15 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.4827    
 Frag | 15 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  1.82 (KowWin estimate)       | 0.3073 | 0.5584    
 MolWt| * | Molecular Weight Parameter               |        | -1.5299    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -6.0287    
  RESULT  |           Bio Half-Life (days)           |        |9.36e-007    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 100 /day (10 gram fish) **    
 kM (Rate Constant): 56.23 /day (100 gram fish) **    
 kM (Rate Constant): 31.62 /day (1 kg fish) **    
 kM (Rate Constant): 17.78 /day (10 kg fish) **    
     
** Predicted value exceeds theoretical whole body maximum value.    
   kM (Rate Constant) of 100 /day is recommended/applied for 10 g fish    
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 0.279 (BCF = 1.9 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.279 (BAF = 1.9 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.326 (BCF = 2.12 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.326 (BAF = 2.12 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.335 (BCF = 2.165 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.335 (BAF = 2.165 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 0.898 (BCF = 7.91 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.906 (BAF = 8.057 L/kg wet-wt)    
     
     
SMILES : C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(    
        COC(=O)C=C)COC(=O)C=C)COC(=O)C=C    
CHEM  :     
MOL FOR: C39 H48 O18  Domain evaluation MW (Training set)
MOL WT : 804.81 ID   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.32 (BCF = 210 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 1.87e-007 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 4.02     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 4.02 ID min: -1.37 (non-ionic)
max: 11.26
     
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 = 2.322 (BCF = 209.8 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 8 | Ester  [-C(=O)-O-C]                     | -0.7605 | -6.0842    
 Frag | 3 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.8953    
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 12 | -CH2- [linear]                          | 0.0242 | 0.2902    
 Frag | 24 | -C=CH [alkenyl hydrogen]                | 0.0988 | 2.3723    
 Frag | 24 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  4.02 (KowWin estimate)       | 0.3073 | 1.2367    
 MolWt| * | Molecular Weight Parameter               |        | -2.0638    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -6.7276    
  RESULT  |           Bio Half-Life (days)           |        |1.872e-007    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 25 /day (10 gram fish) **    
 kM (Rate Constant): 14.06 /day (100 gram fish) **    
 kM (Rate Constant): 7.906 /day (1 kg fish) **    
 kM (Rate Constant): 4.446 /day (10 kg fish) **    
     
** Predicted value exceeds theoretical whole body maximum value.    
   kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish    
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.097 (BCF = 12.5 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.097 (BAF = 12.5 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.222 (BCF = 16.69 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.223 (BAF = 16.69 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.260 (BCF = 18.22 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.263 (BAF = 18.31 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.038 (BCF = 1090 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 3.409 (BAF = 2566 L/kg wet-wt)    
     
     
SMILES : C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(    
        COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C    
CHEM  :     
MOL FOR: C42 H52 O20  Domain evaluation MW (Training set)
MOL WT : 876.87 ID   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.34 (BCF = 220 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 2.43e-008 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 4.06     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 4.06 ID min: -1.37 (non-ionic)
max: 11.26
     
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 = 2.343 (BCF = 220.2 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 9 | Ester  [-C(=O)-O-C]                     | -0.7605 | -6.8448    
 Frag | 3 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.8953    
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386    
 Frag | 24 | -C=CH [alkenyl hydrogen]                | 0.0988 | 2.3723    
 Frag | 24 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  4.06 (KowWin estimate)       | 0.3073 | 1.2464    
 MolWt| * | Molecular Weight Parameter               |        | -2.2486    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -7.6148    
  RESULT  |           Bio Half-Life (days)           |        |2.428e-008    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 25 /day (10 gram fish) **    
 kM (Rate Constant): 14.06 /day (100 gram fish) **    
 kM (Rate Constant): 7.906 /day (1 kg fish) **    
 kM (Rate Constant): 4.446 /day (10 kg fish) **    
     
** Predicted value exceeds theoretical whole body maximum value.    
   kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish    
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.097 (BCF = 12.51 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.097 (BAF = 12.51 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.223 (BCF = 16.72 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.223 (BAF = 16.73 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.261 (BCF = 18.26 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.264 (BAF = 18.36 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.068 (BCF = 1170 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 3.458 (BAF = 2872 L/kg wet-wt)    
     
     
SMILES : O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)CO)CO    
CHEM  :     
MOL FOR: C22 H30 O11  Domain evaluation MW (Training set)
MOL WT : 470.48 ID   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 1.28e-005 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.01 (BAF = 1.02 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 0.83     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 0.83 ID min: -1.37 (non-ionic)
max: 11.26
     
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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231    
 Frag | 4 | Ester  [-C(=O)-O-C]                     | -0.7605 | -3.0421    
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969    
 Frag | 1 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0232    
 Frag | 8 | -CH2- [linear]                          | 0.0242 | 0.1935    
 Frag | 12 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.1862    
 Frag | 12 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  0.83 (KowWin estimate)       | 0.3073 | 0.2556    
 MolWt| * | Molecular Weight Parameter               |        | -1.2065    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -4.8936    
  RESULT  |           Bio Half-Life (days)           |        |1.278e-005    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg 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) = 0.008 (BCF = 1.018 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.008 (BAF = 1.018 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.031 (BCF = 1.075 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.031 (BAF = 1.075 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.036 (BCF = 1.086 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.036 (BAF = 1.086 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 0.209 (BCF = 1.619 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.212 (BAF = 1.629 L/kg wet-wt)    
     
SMILES : O=C(C=C)OCC(COC(=O)C=C)(COCC(COC(=O)CCOC(=O)C=C)(COC(=O)C=C)CO)CO    
CHEM  :     
MOL FOR: C25 H34 O13  Domain evaluation MW (Training set)
MOL WT : 542.54 ID   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 1.66e-006 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.01 (BAF = 1.03 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 0.86     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 0.86 ID min: -1.37 (non-ionic)
max: 11.26
     
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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231    
 Frag | 5 | Ester  [-C(=O)-O-C]                     | -0.7605 | -3.8026    
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969    
 Frag | 1 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0232    
 Frag | 10 | -CH2- [linear]                          | 0.0242 | 0.2419    
 Frag | 12 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.1862    
 Frag | 12 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  0.86 (KowWin estimate)       | 0.3073 | 0.2653    
 MolWt| * | Molecular Weight Parameter               |        | -1.3913    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -5.7808    
  RESULT  |           Bio Half-Life (days)           |        |1.656e-006    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg 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) = 0.011 (BCF = 1.027 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.011 (BAF = 1.027 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.035 (BCF = 1.085 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.035 (BAF = 1.085 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.040 (BCF = 1.097 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.040 (BAF = 1.097 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 0.224 (BCF = 1.674 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.226 (BAF = 1.684 L/kg wet-wt)    
     
     
SMILES : C=CC(=O)OCC(COCCC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(    
        =O)C=C)COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C    
CHEM  :     
MOL FOR: C53 H66 O25  Domain evaluation MW (Training set)
MOL WT : 1103.10 OD   959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.92 (BCF = 836 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 8.82e-010 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 4.93     
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 4.93 ID min: -1.37 (non-ionic)
max: 11.26
     
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 = 2.922 (BCF = 836.3 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 11 | Ester  [-C(=O)-O-C]                     | -0.7605 | -8.3658    
 Frag | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937    
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 18 | -CH2- [linear]                          | 0.0242 | 0.4354    
 Frag | 30 | -C=CH [alkenyl hydrogen]                | 0.0988 | 2.9654    
 Frag | 30 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  4.93 (KowWin estimate)       | 0.3073 | 1.5164    
 MolWt| * | Molecular Weight Parameter               |        | -2.8287    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -9.0546    
  RESULT  |           Bio Half-Life (days)           |        |8.818e-010    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 25 /day (10 gram fish) **    
 kM (Rate Constant): 14.06 /day (100 gram fish) **    
 kM (Rate Constant): 7.906 /day (1 kg fish) **    
 kM (Rate Constant): 4.446 /day (10 kg fish) **    
     
** Predicted value exceeds theoretical whole body maximum value.    
   kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish    
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.097 (BCF = 12.51 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.097 (BAF = 12.51 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.227 (BCF = 16.87 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.228 (BAF = 16.9 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.267 (BCF = 18.5 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.284 (BAF = 19.24 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.847 (BCF = 7034 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 4.923 (BAF = 8.371e+004 L/kg wet-wt)    
     
     
Validity criteria fulfilled:
not applicable
Conclusions:
The BCF range for the constituents of test substance were from 3.16 to 836 L/kg ww with the weighted average BCF value of 138.44 L/kg ww using regression-based method and from 1.018 to 12.51 L/kg ww with the weighted average BCF value of 5.56 L/kg ww using Arnot Gobus method, which overall indicates low bioaccumulation potential.
Executive summary:

The bioaccumulation factor (BCF) value for the test substance, 2-Propenoic acid, reaction products with dipentaerythritol were estimated using the regression-based and/or Arnot-Gobas BAF-BCF methodology of the BCFBAF v3.01 program (EPI SuiteTM v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the BCF values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the BCF value estimation for the individual constituents. The BCF range for the constituents of test substance were from 3.16 to 836 L/kg ww with the weighted average BCF value of 138.44 L/kg ww using regression-based method and from 1.018 to 12.51 L/kg ww with the weighted average BCF value of 5.56 L/kg ww using Arnot Gobas method (US EPA, 2020). Considering that the BCF predictions for the non-ionic constituents from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF value from this model has been taken into consideration for the risk assessment. Overall, taking into consideration that the BCF prediction for not all the constituents of test substance using BCFBAF model of EPI SuiteTM are within domain, the model’s training set, validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence. Therefore, the BCF value for the overall test substance is predicted to range from 1.018 to 12.51 L/kg ww.

Description of key information

The BCF range for the constituents of DPHA was 1.018 to 12.51 L/kg ww using Arnot Gobas method, which overall indicates low bioaccumulation potential.

Key value for chemical safety assessment

BCF (aquatic species):
12.51 L/kg ww

Additional information

The bioaccumulation factor (BCF) value for the test substance, 2-Propenoic acid, reaction products with dipentaerythritol were estimated using the regression-based and/or Arnot-Gobas BAF-BCF methodology of the BCFBAF v3.01 program (EPI SuiteTM v4.11). Since the test substance is a UVCB with similar constituents varying mainly in carbon chain lengths, the BCF values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components. SMILES codes were used as the input parameter for the BCF value estimation for the individual constituents. The BCF range for the constituents of test substance were from 3.16 to 836 L/kg ww with the weighted average BCF value of 138.44 L/kg ww using regression-based method and from 1.018 to 12.51 L/kg ww with the weighted average BCF value of 5.56 L/kg ww using Arnot Gobas method (US EPA, 2020). Considering that the BCF predictions for the non-ionic constituents from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF value from this model has been taken into consideration for the risk assessment. Overall, taking into consideration that the BCF prediction for not all the constituents of test substance using BCFBAF model of EPI SuiteTM are within domain, the model’s training set, validation set statistics and the fact that the training set only contains 61 ionic compounds, the BCF predictions for the individual constituents are considered to be reliable with moderate confidence. Therefore, the BCF value for the overall test substance is predicted to range from 1.018 to 12.51 L/kg ww.