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Bioaccumulation: aquatic / sediment

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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:
QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
Qualifier:
according to
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Details on estimation of bioconcentration:
Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) BCF values were predicted for the individual constituents followed by the determination of an overall weighted-average value based on mole fractions.
The following equation from BCFBAF v3.02 program of EPISuite v 4.11 was used:
Log BCF = 0.6598 log Kow - 0.333 + Correction
Key result
Value:
ca. 1 189 other: L/kg w/w
Basis:
other: estimated from regression-based method
Calculation basis:
other: calculated based on estimated log Kow for individual components
Remarks on result:
other: Log BCF was 2.52

Results

Constituent (acronyms) SMILES Boundary composition (% w/w) Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) BCFBAF v3.01 (EPISuite) log BCF BCF * xi log BCF * xi Domain evaluation
di-TMPTTA CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C 20-70 0.54 337.70 2.53 180.98 1.36 ID (MW and Log Kow)
dimer di-TMPTA + di-TMPTTA CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 0-15 0.08 9303.00 3.97 738.45 0.32 ID (MW and Log Kow)
di-TMPTA CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 2-40 0.14 42.77 1.63 6.03 0.23 ID (MW and Log Kow)
di-TMPTTA + AA CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C 0-15 0.11 354.40 2.55 38.26 0.28 ID (MW and Log Kow)
dimer di-TMPTA + di-TMPTA CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCOCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 0-12 0.04 3958.00 3.60 139.49 0.13 ID (MW and Log Kow)
dimer di-TMPTA + di-TMPTTA + AA CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 0-10 0.03 2273.00 3.36 69.41 0.10 ID (MW and Log Kow)
Trimer AA CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 0-10 0.02 81.63 1.91 1.84 0.04 OD - MW and ID - Log Kow
di-TMPDA CCC(CO)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C 0-14 0.03 10.04 1.00 0.33 0.03 ID (MW and Log Kow)
dimer di-TMPTA + di-TMPDA CCC(CO)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C 0-10 0.02 929.30 2.97 14.02 0.04 ID (MW and Log Kow)
Weighted average (WA)           1189 2.52  

BCF
SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C24 H34 O9  Domain    
MOL WT : 466.53 ID 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 2.53 (BCF = 338 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 0.000641 (normalized to 10 g fish)      
 Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.6 L/kg wet-wt)      
       
=============================      
BCF (Bioconcentration Factor):      
=============================      
Log Kow (estimated) : 4.34  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 4.34      
       
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 = 2.529 (BCF = 337.7 L/kg wet-wt)      
       
===========================================================      
Whole Body Primary Biotransformation Rate Estimate for Fish:      
===========================================================      
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 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 | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902      
 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 =  4.34 (KowWin estimate)       | 0.3073 | 1.3329      
 MolWt| * | Molecular Weight Parameter               |        | -1.1963      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -3.1928      
  RESULT  |           Bio Half-Life (days)           |        |0.0006415      
  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) = 1.100 (BCF = 12.59 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 1.100 (BAF = 12.59 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = 1.228 (BCF = 16.91 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = 1.228 (BAF = 16.91 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = 1.267 (BCF = 18.5 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 1.272 (BAF = 18.69 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 3.334 (BCF = 2160 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 3.911 (BAF = 8144 L/kg wet-wt)      
       
       
SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(      
        CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C45 H66 O17  Domain    
MOL WT : 879.02 ID 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 3.97 (BCF = 9.3e+003 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 1.23e-005 (normalized to 10 g fish)      
 Log BAF (Arnot-Gobas upper trophic): 0.49 (BAF = 3.07 L/kg wet-wt)      
       
=============================      
BCF (Bioconcentration Factor):      
=============================      
Log Kow (estimated) : 7.32  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 7.32      
       
Equation Used to Make BCF estimate:      
  Log BCF = -0.49 log Kow + 7.554 + Correction      
       
     Correction(s):                   Value      
      No Applicable Correction Factors      
       
  Estimated Log BCF = 3.969 (BCF = 9303 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 | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937      
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465      
 Frag | 4 | Methyl [-CH3]                           | 0.2451 | 0.9804      
 Frag | 18 | -CH2- [linear]                          | 0.0242 | 0.4354      
 Frag | 18 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.7793      
 Frag | 18 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000      
 L Kow| * | Log Kow =  7.32 (KowWin estimate)       | 0.3073 | 2.2489      
 MolWt| * | Molecular Weight Parameter               |        | -2.2541      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -4.9112      
  RESULT  |           Bio Half-Life (days)           |        |1.227e-005      
  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) = 0.486 (BCF = 3.065 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 0.487 (BAF = 3.066 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = 0.593 (BCF = 3.916 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = 0.671 (BAF = 4.687 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = 0.626 (BCF = 4.231 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 1.419 (BAF = 26.24 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 3.909 (BCF = 8104 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 7.149 (BAF = 1.408e+007 L/kg wet-wt)      
       
       
SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C21 H32 O8  Domain    
MOL WT : 412.48 ID 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 1.63 (BCF = 42.8 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 0.000852 (normalized to 10 g fish)      
 Log BAF (Arnot-Gobas upper trophic): 0.64 (BAF = 4.35 L/kg wet-wt)      
       
=============================      
BCF (Bioconcentration Factor):      
=============================      
Log Kow (estimated) : 2.98  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 2.98      
       
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 = 1.631 (BCF = 42.77 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 | 3 | Ester  [-C(=O)-O-C]                     | -0.7605 | -2.2816      
 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 | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902      
 Frag | 8 | -CH2- [linear]                          | 0.0242 | 0.1935      
 Frag | 9 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.8896      
 Frag | 9 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000      
 L Kow| * | Log Kow =  2.98 (KowWin estimate)       | 0.3073 | 0.9149      
 MolWt| * | Molecular Weight Parameter               |        | -1.0577      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -3.0698      
  RESULT  |           Bio Half-Life (days)           |        |0.0008515      
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |      
============+============================================+=========+=========      
       
Biotransformation Rate Constant:      
 kM (Rate Constant): 75 /day (10 gram fish) **      
 kM (Rate Constant): 42.18 /day (100 gram fish) **      
 kM (Rate Constant): 23.72 /day (1 kg fish) **      
 kM (Rate Constant): 13.34 /day (10 kg fish) **      
       
** Predicted value exceeds theoretical whole body maximum value.      
   kM (Rate Constant) of 75 /day is recommended/applied for 10 g fish      
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):      
  Estimated Log BCF (upper trophic) = 0.638 (BCF = 4.348 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 0.638 (BAF = 4.348 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = 0.740 (BCF = 5.501 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = 0.740 (BAF = 5.501 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = 0.770 (BCF = 5.886 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 0.770 (BAF = 5.888 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 2.009 (BCF = 102 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 2.062 (BAF = 115.4 L/kg wet-wt)      
       
       
SMILES : CCC(COCC(CC)(COC(=O)C=C)COC(=O)C=C)(COC(=O)CCOC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C27 H38 O11  Domain    
MOL WT : 538.60 ID 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 2.55 (BCF = 354 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 8.32e-005 (normalized to 10 g fish)      
 Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.6 L/kg wet-wt)      
       
=============================      
BCF (Bioconcentration Factor):      
=============================      
Log Kow (estimated) : 4.37  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 4.37      
       
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 = 2.549 (BCF = 354.4 L/kg wet-wt)      
       
===========================================================      
Whole Body Primary Biotransformation Rate Estimate for Fish:      
===========================================================      
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 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 | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902      
 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 =  4.37 (KowWin estimate)       | 0.3073 | 1.3427      
 MolWt| * | Molecular Weight Parameter               |        | -1.3811      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -4.0800      
  RESULT  |           Bio Half-Life (days)           |        |8.317e-005      
  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) = 1.100 (BCF = 12.59 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 1.100 (BAF = 12.59 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = 1.228 (BCF = 16.92 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = 1.229 (BAF = 16.93 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = 1.268 (BCF = 18.52 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 1.272 (BAF = 18.72 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 3.364 (BCF = 2311 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 3.964 (BAF = 9195 L/kg wet-wt)      
       
       
SMILES : CCC(CO)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)CCOCC(CC)(COCC(CC)(COC(      
        =O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C42 H64 O16  Domain    
MOL WT : 824.97 ID 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 3.60 (BCF = 3.96e+003 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 1.63e-005 (normalized to 10 g fish)      
 Log BAF (Arnot-Gobas upper trophic): 1.03 (BAF = 10.8 L/kg wet-wt)      
       
=============================      
BCF (Bioconcentration Factor):      
=============================      
Log Kow (estimated) : 5.96  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 5.96      
       
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 = 3.597 (BCF = 3958 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 | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937      
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465      
 Frag | 4 | Methyl [-CH3]                           | 0.2451 | 0.9804      
 Frag | 18 | -CH2- [linear]                          | 0.0242 | 0.4354      
 Frag | 15 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.4827      
 Frag | 15 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000      
 L Kow| * | Log Kow =  5.96 (KowWin estimate)       | 0.3073 | 1.8308      
 MolWt| * | Molecular Weight Parameter               |        | -2.1155      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -4.7881      
  RESULT  |           Bio Half-Life (days)           |        |1.629e-005      
  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) = 1.034 (BCF = 10.82 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 1.034 (BAF = 10.82 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = 1.163 (BCF = 14.57 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = 1.170 (BAF = 14.8 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = 1.203 (BCF = 15.98 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 1.352 (BAF = 22.5 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 4.315 (BCF = 2.064e+004 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 6.370 (BAF = 2.343e+006 L/kg wet-wt)      
       
       
SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)CCOC(=O)C=C)COC(=O)C=C)COC(=O)C=      
        C)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C48 H70 O19  Domain    
MOL WT : 951.08 ID 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 3.36 (BCF = 2.27e+003 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 1.59e-006 (normalized to 10 g fish)      
 Log BAF (Arnot-Gobas upper trophic): 0.47 (BAF = 2.94 L/kg wet-wt)      
       
=============================      
BCF (Bioconcentration Factor):      
=============================      
Log Kow (estimated) : 7.35  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 7.35      
       
Equation Used to Make BCF estimate:      
  Log BCF = -0.49 log Kow + 7.554 + Correction      
       
     Correction(s):                   Value      
      Alkyl chains (8+ -CH2- groups) -0.596      
       
  Estimated Log BCF = 3.357 (BCF = 2273 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 | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937      
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465      
 Frag | 4 | Methyl [-CH3]                           | 0.2451 | 0.9804      
 Frag | 20 | -CH2- [linear]                          | 0.0242 | 0.4837      
 Frag | 18 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.7793      
 Frag | 18 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000      
 L Kow| * | Log Kow =  7.35 (KowWin estimate)       | 0.3073 | 2.2586      
 MolWt| * | Molecular Weight Parameter               |        | -2.4389      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -5.7984      
  RESULT  |           Bio Half-Life (days)           |        |1.591e-006      
  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) = 0.468 (BCF = 2.939 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 0.468 (BAF = 2.94 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = 0.573 (BCF = 3.742 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = 0.654 (BAF = 4.503 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = 0.606 (BCF = 4.039 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 1.411 (BAF = 25.78 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 3.891 (BCF = 7788 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 7.152 (BAF = 1.418e+007 L/kg wet-wt)      
       
       
SMILES : CCC(COCCC(=O)OCC(CC)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)CO      
        C(=O)C=C)COC(=O)C=C)COC(=O)C=C)COC(=O)C=C)(COCC(CC)(COC(=O)C=C)COC(=O      
        )C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C66 H98 O25  Domain    
MOL WT : 1291.50 OD 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 1.91 (BCF = 81.6 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 2.48e-007 (normalized to 10 g fish)      
 Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.896 L/kg wet-wt)      
       
=============================      
BCF (Bioconcentration Factor):      
=============================      
Log Kow (estimated) : 10.30  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 10.30      
       
Equation Used to Make BCF estimate:      
  Log BCF = -0.49 log Kow + 7.554 + Correction      
       
     Correction(s):                   Value      
      Alkyl chains (8+ -CH2- groups) -0.596      
       
  Estimated Log BCF = 1.912 (BCF = 81.63 L/kg wet-wt)      
       
===========================================================      
Whole Body Primary Biotransformation Rate Estimate for Fish:      
===========================================================      
------+-----+--------------------------------------------+---------+---------      
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE        
------+-----+--------------------------------------------+---------+---------      
 Frag | 10 | Ester  [-C(=O)-O-C]                     | -0.7605 | -7.6053      
 Frag | 6 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.7906      
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465      
 Frag | 6 | Methyl [-CH3]                           | 0.2451 | 1.4706      
 Frag | 28 | -CH2- [linear]                          | 0.0242 | 0.6772      
 Frag | 24 | -C=CH [alkenyl hydrogen]                | 0.0988 | 2.3723      
 Frag | 24 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000      
 L Kow| * | Log Kow = 10.30 (KowWin estimate)       | 0.3073 | 3.1648      
 MolWt| * | Molecular Weight Parameter               |        | -3.3118      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -6.6063      
  RESULT  |           Bio Half-Life (days)           |        |2.476e-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) = -0.048 (BCF = 0.8958 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = -0.048 (BAF = 0.8958 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = -0.029 (BCF = 0.9353 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = -0.028 (BAF = 0.9382 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = -0.025 (BCF = 0.9444 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 0.011 (BAF = 1.027 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 1.638 (BCF = 43.41 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 5.334 (BAF = 2.157e+005 L/kg wet-wt)      
       
       
SMILES : CCC(CO)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C18 H30 O7  Domain    
MOL WT : 358.44 ID 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 1.00 (BCF = 10 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 0.00151 (normalized to 10 g fish)      
 Log BAF (Arnot-Gobas upper trophic): 0.42 (BAF = 2.61 L/kg wet-wt)      
       
=============================      
BCF (Bioconcentration Factor):      
=============================      
Log Kow (estimated) : 2.02  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 2.02      
       
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 = 1.002 (BCF = 10.04 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 | 2 | Ester  [-C(=O)-O-C]                     | -0.7605 | -1.5211      
 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 | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902      
 Frag | 8 | -CH2- [linear]                          | 0.0242 | 0.1935      
 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.5931      
 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000      
 L Kow| * | Log Kow =  2.02 (KowWin estimate)       | 0.3073 | 0.6218      
 MolWt| * | Molecular Weight Parameter               |        | -0.9191      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -2.8219      
  RESULT  |           Bio Half-Life (days)           |        |0.001507      
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |      
============+============================================+=========+=========      
       
Biotransformation Rate Constant:      
 kM (Rate Constant): 75 /day (10 gram fish) **      
 kM (Rate Constant): 42.18 /day (100 gram fish) **      
 kM (Rate Constant): 23.72 /day (1 kg fish) **      
 kM (Rate Constant): 13.34 /day (10 kg fish) **      
       
** Predicted value exceeds theoretical whole body maximum value.      
   kM (Rate Constant) of 75 /day is recommended/applied for 10 g fish      
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):      
  Estimated Log BCF (upper trophic) = 0.417 (BCF = 2.614 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 0.417 (BAF = 2.614 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = 0.469 (BCF = 2.944 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = 0.469 (BAF = 2.944 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = 0.478 (BCF = 3.008 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 0.478 (BAF = 3.008 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 1.085 (BCF = 12.17 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.47 L/kg wet-wt)      
       
       
SMILES : CCC(CO)(COCC(CC)(COCCC(=O)OCC(CC)(COCC(CC)(CO)COC(=O)C=C)COC(=O)C=C)C      
        OC(=O)C=C)COC(=O)C=C      
CHEM  :       
MOL FOR: C39 H62 O15  Domain    
MOL WT : 770.92 ID 68.08 959.17
--------------------------------- BCFBAF v3.01 --------------------------------      
Summary Results:      
 Log BCF (regression-based estimate): 2.97 (BCF = 929 L/kg wet-wt)      
 Biotransformation Half-Life (days) : 2.88e-005 (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) : 5.00  ID -1.37 11.26
Log Kow (experimental): not available from database      
Log Kow used by BCF estimates: 5.00      
       
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 = 2.968 (BCF = 929.3 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 | 4 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -1.1937      
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465      
 Frag | 4 | Methyl [-CH3]                           | 0.2451 | 0.9804      
 Frag | 18 | -CH2- [linear]                          | 0.0242 | 0.4354      
 Frag | 12 | -C=CH [alkenyl hydrogen]                | 0.0988 | 1.1862      
 Frag | 12 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000      
 L Kow| * | Log Kow =  5.00 (KowWin estimate)       | 0.3073 | 1.5377      
 MolWt| * | Molecular Weight Parameter               |        | -1.9769      
 Const| * | Equation Constant                        |        | -1.5371      
============+============================================+=========+=========      
  RESULT  |       LOG Bio Half-Life (days)           |        | -4.5402      
  RESULT  |           Bio Half-Life (days)           |        |2.882e-005      
  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) = 1.096 (BCF = 12.48 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 1.096 (BAF = 12.48 L/kg wet-wt)      
  Estimated Log BCF (mid trophic)  = 1.226 (BCF = 16.83 L/kg wet-wt)      
  Estimated Log BAF (mid trophic)  = 1.227 (BAF = 16.86 L/kg wet-wt)      
  Estimated Log BCF (lower trophic) = 1.266 (BCF = 18.46 L/kg wet-wt)      
  Estimated Log BAF (lower trophic) = 1.286 (BAF = 19.32 L/kg wet-wt)      
       
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):      
  Estimated Log BCF (upper trophic) = 3.899 (BCF = 7925 L/kg wet-wt)      
  Estimated Log BAF (upper trophic) = 5.038 (BAF = 1.092e+005 L/kg wet-wt)      
Validity criteria fulfilled:
not applicable
Conclusions:
Using BCFBAF v.3.01 program of EPISuite, the weighted average BCF for the test substance of 1189 L/kg (log BCF: 2.52)





Executive summary:

The bioaccumulation factor (BCF) of the test substance was predicted using the BCFBAF v.3.01 program (EPISuite v4.11). Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) BCF values were predicted for the individual constituents (>5%) followed by the determination of an overall weighted-average value based on mole fractions. SMILES codes were used as the input parameter. The predicted BCF of the individual constituents ranged from 10.04 to 9303 L/kg (i.e., equivalent to log BCF ranging from 1 to 3.97), leading to a weighted average BCF value of 1189 L/kg (log BCF: 2.52) for the test substance (US EPA, 2018).

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:
QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for methodology and QPRF.
Qualifier:
according to
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 is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation), the BCF values were predicted for the individual constituents (present at >5%) followed by the determination of an overall weighted-average value based on mole fractions.
Details on estimation of bioconcentration:
Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) BCF values were predicted for the individual constituents (>5%) followed by the determination of an overall weighted-average value based on mole fractions.
Key result
Type:
BCF
Value:
ca. 5.8 other: L/kg wet-wt
Basis:
other: BCF base-line model
Remarks on result:
other: log BCF value of 0.76

Results

Constituent (acronyms)

Boundary composition (% w/w)

Mole fraction Xi = (mi/Mi)/∑ (mi/Mi)

CATALOGIC
BCF base-line model v.03.10
(log BCF)

BCF

log BCF*xi

Domain evaluation

di-TMPTTA

20-70

0.54

0.76

5.75

4.07E-01

ID

dimer di-TMPTA + di-TMPTTA

0-15

0.08

0.89

7.76

7.06E-02

ID

di-TMPTA

2-40

0.14

0.67

4.68

9.44E-02

ID

di-TMPTTA + AA

0-15

0.11

0.78

6.03

8.42E-02

ID

dimer di-TMPTA + di-TMPTA

0-12

0.04

0.84

6.92

2.96E-02

ID

dimer di-TMPTA + di-TMPTTA + AA

0-10

0.03

0.89

7.76

2.72E-02

ID

Trimer AA

0-10

0.02

0.89

7.76

2.00E-02

OD for general properties (MW), but ID for WS and log Kow) and for structural and mechanistic

di-TMPDA

0-14

0.03

0.57

3.72

1.85E-02

ID

dimer di-TMPTA + di-TMPDA

0-10

0.02

0.78

6.03

1.18E-02

ID

Weighted average (WA) log BCF

0.76 (BCF = 5.80 L/kg wt/wt)

For detailed results and domain evaluation, kindly refer the attached QPRF in attached background material section of IUCLID.

Validity criteria fulfilled:
not applicable
Conclusions:
The predicted log BCF of the individual constituents ranged from 0.012 to 0.407, leading to a weighted average log BCF value of 0.76 (i.e., BCF = 5.8 L/Kg wet-wt for the test substance.


Executive summary:

The bioaccumulation factor (BCF) of the test substance was predicted using the BCF base line model v.03.10 program of LMC. Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) log BCF values were predicted for the individual constituents (present at >5%) followed by the determination of an overall weighted-average value using mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.012 to 0.407, leading to a weighted average log BCF value of 0.76 (i.e., BCF = 5.8 L/Kg wet-wt for the test substance (LMC, 2018); indicative of low bioaccumulation potential. Except the trimers (which exceeded the molecular weight parameter), all other constituents were within the three domain criteria defined in the QSAR model. Therefore, the predictions can be considered to be less accurate or reliable with restrictions.

Description of key information

Based on the available weight of evidence i.e., experimental log Kow values of the major constituents, predicted BCF values of the constituents (combined with high MW and Dmax values for the out of domain constituents), together with the absence of systemic effects in repeated dose study in mammals, overall indicate a low bioaccumulation potential for the test substance. As a conservative approach, the higher weighted average BCF value from EPISuite has been considered further for risk assessment.

Key value for chemical safety assessment

BCF (aquatic species):
1 189 L/kg ww

Additional information

The test substance is an UVCB with severalconstituents, varying mainly in the number of acrylates attached totrimethylolpropane(TMP) backbone as well as adducts formation.The experimental log Kow values for the major constituents of the test substance were determined to be 4.14 and 3.05 (respectively representing 81% and 10% of total base peak area) and were between -0.10 and 3.8 for the minor constituents (representing together <10% peak area). Based on this information, the test substance cannot be considered B or vB as it is below the log Kow ≤ 4.5 threshold, according to the REACH criteria.

This is further supported by the QSAR based BCF predictions for individual constituents using BCF base-line (LMC) as well as BCFBAF (EPISuite) as well as along with other weight of evidence supporting low uptake potential.

The bioaccumulation factor (BCF) of the test substance was predicted using the BCF base line model v.03.10 program of LMC. Since the test substance is a UVCB with similar constituents (varying mainly in the number of acrylates TMP backbone as well as adduct formation) log BCF values were predicted for the individual constituents (present at >5%) followed by the determination of an overall weighted-average value using mole fractions. SMILES codes were used as the input parameter. The predicted log BCF of the individual constituents ranged from 0.012 to 0.407, leading to a weighted average log BCF value of 0.76 (i.e., BCF = 5.8 L/Kg wet-wt for the test substance (LMC, 2018). Based on the BCF predictions, the test substance can be considered to have a low bioaccumulation potential.

The BCF of the test substance was also predicted using the BCFBAF v.3.01 program (EPI Suite v4.11) using similar approach as described above. The predicted BCF of the individual constituents ranged from 337 to 9303 L/kg (i.e., equivalent to log BCF ranging from 0.5 to 3.97), leading to a weighted average BCF for the test substance of 1189 L/kg (log BCF: 2.52) (US EPA, 2018). Based on the individual BCF predictions, all the constituents except the three dimers (which make up approx. 0-35% of the composition), do not exceed the 2000 L/kg limit criteria. The three dimers however are not expected to pose a bioaccumulation concern due to the below weight of evidence which supports uptake hindrance leading to low penetration:

-         Their log Kow predictions are ≥6 (i.e., 5.9-7.35; refer to Annex 5), which are known to have a non-linear and a decreasing relationship with BCF in accordance with ECHA Guidance Chapter R.7c

-         Likely to face hindrance in uptake due to their:

o   High molecular weight which is >700 g/Mol (i.e. 824-951 g/Mol)

o   Dmax average: >17.4Å (i.e., 23.69-26.61 Å; as per BCF base-line model of LMC software)

o   Stearic hindrance due to the bulky structure of the dimers

o   Can be expected to have low low absorption potential

-         Absence of systemic effects in mammals (rats) up to the highest tested dose of 1000 mg/kg bw/day in a combined repeated dose toxicity study with the reproduction/developmental toxicity screening test.

Further, considering the weighted average predicted BCF value, which is below the 2000 L/kg limit, as set out in Section 1 of Annex XIII to the REACH Regulation, the test substance can be overall considered to have low bioaccumulation potential.

With regard to the domain evaluations for both the QSAR models, most of the constituents meet the respective domain criteria, i.e., log Kow and molecular weight (MW) cut offs as defined in the BCFBAF user guide of EPISuite and general properties (log Kow, WS and MW), structural and mechanistic criteria as defined in the BCF base-line QSAR model. Only, the trimers (forming <15% of composition) due to their higher MW exceed the maximum MW of the training set (1100 g/mol). However, these constituents in general can be expected to have low permeability across membranes, considering their big size, high MW and predicted log Kow >10 (refer to Annex 5), all of which support a low bioaccumulation potential in accordance with the ECHA Guidance Chapter R.11, 2014. Therefore, the QSAR predictions from the two models can be considered to be reliable with low degree of uncertainty.