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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Link to relevant study record(s)

Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
16 March 2020
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
Guideline:
other: REACH Guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
The Bioconcentration factor (BCF) value was predicted for the test substance using BCFBAF v3.02 program of EPI Suite v 4.11. Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted for the individual constituents using log Kow-based regression method where the log Kow was substituted with log D (distribution coefficients), as it is pH sensitive and more appropriate for ionic substances. The log D values were generated at environmentally relevant pH values 4 , 7 and 9 using Chemicalise software. Thereafter, using SMILES codes of the corresponding organic acid parts as the input parameter and log D values from Chemicalise, the BCF values were predicted for the individual constituents via BCFBAF v3.02 program.
Justification for method:
other:
Details on estimation of bioconcentration:
The Bioconcentration factor (BCF) value was predicted for the test substance using BCFBAF v3.02 program of EPI Suite v 4.11. Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted for the individual constituents using log Kow-based regression method where the log Kow was substituted with log D (distribution coefficients), as it is pH sensitive and more appropriate for ionic substances. The log D values were generated at environmentally relevant pH values 4 , 7 and 9 using Chemicalise software. Thereafter, using SMILES codes of the corresponding organic acid parts as the input parameter and log D values from Chemicalise, the BCF values were predicted for the individual constituents via BCFBAF v3.02 program.
Key result
Type:
BCF
Value:
ca. 3.16 - ca. 70.8 other: L/kg ww
Basis:
whole body w.w.
Calculation basis:
other: Log Kow/ regression-based method
Remarks on result:
other: log BCF: 0.5 to 1.85
Remarks:
low bioaccumulation potential

Predicted value:

The estimated BCF values for the different constituents using the regression-based method were as follows:

Constituent Concentration range SMILES_without charge Molecular Weight Log D BCFBAF v.3.02: BCF -using log D log BCF
Potassium oleic acid sulfonate monomers >=20 - <=35 % (w/w) CCCCCCCCC(C(O)CCCCCCCC(O)=O)S(O)(=O)=O 380.54 pH 4: 2.08 70.80 1.85
380.54 pH 7:-0.19 70.80 1.85
380.54 pH 9: -1.3 70.80 1.85
Potassium oleic acid sulfonate dimers >=30 - <=45 % (w/w) CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O 743.07 pH 4: 4.9 70.80 1.85
743.07 pH 7: 2.65 70.80 1.85
743.07 pH 9: 1.53 70.80 1.85
Potassium oleic acid sulfonate trimers >=20 - <=35 % (w/w)

CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(O)=

O)C(CCCCCCCC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O

 1119.63 pH 4: 7.8 70.80 1.85
1119.63 pH 7: 5.53 70.80 1.85
1119.63 pH 9: 4.4 70.80 1.85
Fatty acids, C16-18 and C18-unsatd. >=0 - <12 % (w/w) CCCCCCCC=CCCCCCCCCC(=O)O 282.47 pH 4: 6.74 56.20 1.75
282.47 pH 7: 4.8 3.16 0.50
282.47 pH 9: 3.39 3.16 0.50
Potassium sulphate >=0 - <4 % (w/w) OS(O)(=O)=O 389.27 pH 4: -5.14 OD OD
389.27 pH 7: -5.6
389.27 pH 9: -5.6

Details on result
pH: 4 pH: 7 pH: 9
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)(O))S(O)(=O)=O
CHEM  :  CHEM  :  CHEM  : 
MOL FOR: C18 H36 O6 S1  MOL FOR: C18 H36 O6 S1  MOL FOR: C18 H36 O6 S1 
MOL WT : 380.54 Max MW 991.8 MOL WT : 380.54 Max MW 991.8 MOL WT : 380.54
--------------------------------- BCFBAF v3.01 -------------------------------- MW  ID --------------------------------- BCFBAF v3.01 -------------------------------- MW  ID --------------------------------- BCFBAF v3.01 --------------------------------
Summary Results: Summary Results: Summary Results:
 Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)  Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)  Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
 Biotransformation Half-Life (days) : 0.0479 (normalized to 10 g fish)  Biotransformation Half-Life (days) : 0.00961 (normalized to 10 g fish)  Biotransformation Half-Life (days) : 0.00438 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 0.84 (BAF = 6.88 L/kg wet-wt)  Log BAF (Arnot-Gobas upper trophic): -0.04 (BAF = 0.912 L/kg wet-wt)  Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.894 L/kg wet-wt)
     
============================= ============================= =============================
BCF (Bioconcentration Factor): BCF (Bioconcentration Factor): BCF (Bioconcentration Factor):
============================= ============================= =============================
Log Kow (estimated) : 3.12  Log Kow (estimated) : 3.12  Log Kow (estimated) : 3.12 
Log Kow (experimental): not available from database Log Kow (experimental): not available from database Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.08 (user entered) Log Kow used by BCF estimates: -0.19 (user entered) Log Kow used by BCF estimates: -1.30 (user entered)
Equation Used to Make BCF estimate: Equation Used to Make BCF estimate: Equation Used to Make BCF estimate:
  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)   Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)   Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
  Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)   Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)   Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)
=========================================================== =========================================================== ===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish: Whole Body Primary Biotransformation Rate Estimate for Fish: Whole Body Primary Biotransformation Rate Estimate for Fish:
=========================================================== =========================================================== ===========================================================
------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE    TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE    TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+---------
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341  Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341  Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
 Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616  Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616  Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803  Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803  Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803
 Frag | 1 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000  Frag | 1 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000  Frag | 1 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451  Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451  Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386  Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386  Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386
 Frag | 2 | -CH-  [linear]                          | -0.1912 | -0.3825  Frag | 2 | -CH-  [linear]                          | -0.1912 | -0.3825  Frag | 2 | -CH-  [linear]                          | -0.1912 | -0.3825
 L Kow| * | Log Kow =  2.08 (user-entered  )       | 0.3073 | 0.6393  L Kow| * | Log Kow = -0.19 (user-entered  )       | 0.3073 | -0.0584  L Kow| * | Log Kow = -1.30 (user-entered  )       | 0.3073 | -0.3995
 MolWt| * | Molecular Weight Parameter               |        | -0.9758  MolWt| * | Molecular Weight Parameter               |        | -0.9758  MolWt| * | Molecular Weight Parameter               |        | -0.9758
 Const| * | Equation Constant                        |        | -1.5371  Const| * | Equation Constant                        |        | -1.5371  Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+========= ============+============================================+=========+========= ============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | -1.3195   RESULT  |       LOG Bio Half-Life (days)           |        | -2.0172   RESULT  |       LOG Bio Half-Life (days)           |        | -2.3583
  RESULT  |           Bio Half-Life (days)           |        | 0.04792   RESULT  |           Bio Half-Life (days)           |        |0.009612   RESULT  |           Bio Half-Life (days)           |        |0.004382
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |   NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |   NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+========= ============+============================================+=========+========= ============+============================================+=========+=========
Biotransformation Rate Constant: Biotransformation Rate Constant: Biotransformation Rate Constant:
 kM (Rate Constant): 14.47 /day (10 gram fish)   kM (Rate Constant): 72.11 /day (10 gram fish)   kM (Rate Constant): 125 /day (10 gram fish) **
 kM (Rate Constant): 8.135 /day (100 gram fish)   kM (Rate Constant): 40.55 /day (100 gram fish)   kM (Rate Constant): 70.29 /day (100 gram fish) **
 kM (Rate Constant): 4.574 /day (1 kg fish)   kM (Rate Constant): 22.8 /day (1 kg fish)   kM (Rate Constant): 39.53 /day (1 kg fish) **
 kM (Rate Constant): 2.572 /day (10 kg fish)   kM (Rate Constant): 12.82 /day (10 kg fish)   kM (Rate Constant): 22.23 /day (10 kg fish) **
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): ** Predicted value exceeds theoretical whole body maximum value.
  Estimated Log BCF (upper trophic) = 0.837 (BCF = 6.877 L/kg wet-wt)   Estimated Log BCF (upper trophic) = -0.040 (BCF = 0.9121 L/kg wet-wt)    kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish
  Estimated Log BAF (upper trophic) = 0.837 (BAF = 6.877 L/kg wet-wt)   Estimated Log BAF (upper trophic) = -0.040 (BAF = 0.9121 L/kg wet-wt) Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (mid trophic)  = 0.799 (BCF = 6.294 L/kg wet-wt)   Estimated Log BCF (mid trophic)  = -0.022 (BCF = 0.9514 L/kg wet-wt)   Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.894 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 0.799 (BAF = 6.294 L/kg wet-wt)   Estimated Log BAF (mid trophic)  = -0.022 (BAF = 0.9514 L/kg wet-wt)   Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.894 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 0.777 (BCF = 5.989 L/kg wet-wt)   Estimated Log BCF (lower trophic) = -0.018 (BCF = 0.9598 L/kg wet-wt)   Estimated Log BCF (mid trophic)  = -0.030 (BCF = 0.9326 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 0.777 (BAF = 5.989 L/kg wet-wt)   Estimated Log BAF (lower trophic) = -0.018 (BAF = 0.9598 L/kg wet-wt)   Estimated Log BAF (mid trophic)  = -0.030 (BAF = 0.9326 L/kg wet-wt)
      Estimated Log BCF (lower trophic) = -0.026 (BCF = 0.9413 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):   Estimated Log BAF (lower trophic) = -0.026 (BAF = 0.9413 L/kg wet-wt)
  Estimated Log BCF (upper trophic) = 1.138 (BCF = 13.75 L/kg wet-wt)   Estimated Log BCF (upper trophic) = -0.017 (BCF = 0.9621 L/kg wet-wt)  
  Estimated Log BAF (upper trophic) = 1.149 (BAF = 14.11 L/kg wet-wt)   Estimated Log BAF (upper trophic) = -0.016 (BAF = 0.9629 L/kg wet-wt) Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
      Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8984 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = -0.047 (BAF = 0.8984 L/kg wet-wt)
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S( SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCCCC)S(O)(=O)=O)S(
        O)(=O)=O         O)(=O)=O         O)(=O)=O
CHEM  :  CHEM  :  CHEM  : 
MOL FOR: C36 H70 O11 S2  MOL FOR: C36 H70 O11 S2  MOL FOR: C36 H70 O11 S2 
MOL WT : 743.07 Max MW 991.8 MOL WT : 743.07 Max MW 991.8 MOL WT : 743.07
--------------------------------- BCFBAF v3.01 -------------------------------- MW  ID --------------------------------- BCFBAF v3.01 -------------------------------- MW  ID --------------------------------- BCFBAF v3.01 --------------------------------
Summary Results: Summary Results: Summary Results:
 Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)  Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)  Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
 Biotransformation Half-Life (days) : 0.0124 (normalized to 10 g fish)  Biotransformation Half-Life (days) : 0.00252 (normalized to 10 g fish)  Biotransformation Half-Life (days) : 0.00114 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.5 L/kg wet-wt)  Log BAF (Arnot-Gobas upper trophic): 0.59 (BAF = 3.92 L/kg wet-wt)  Log BAF (Arnot-Gobas upper trophic): 0.18 (BAF = 1.51 L/kg wet-wt)
     
============================= ============================= =============================
BCF (Bioconcentration Factor): BCF (Bioconcentration Factor): BCF (Bioconcentration Factor):
============================= ============================= =============================
Log Kow (estimated) : 9.37  Log Kow (estimated) : 9.37  Log Kow (estimated) : 9.37 
Log Kow (experimental): not available from database Log Kow (experimental): not available from database Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 4.90 (user entered) Log Kow used by BCF estimates: 2.65 (user entered) Log Kow used by BCF estimates: 1.53 (user entered)
Equation Used to Make BCF estimate: Equation Used to Make BCF estimate: Equation Used to Make BCF estimate:
  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)   Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)   Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
  Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)   Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)   Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)
=========================================================== =========================================================== ===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish: Whole Body Primary Biotransformation Rate Estimate for Fish: Whole Body Primary Biotransformation Rate Estimate for Fish:
=========================================================== =========================================================== ===========================================================
------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE    TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE    TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+---------
 Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682  Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682  Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682
 Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616  Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616  Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803  Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803  Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803
 Frag | 1 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605  Frag | 1 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605  Frag | 1 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605
 Frag | 2 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000  Frag | 2 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000  Frag | 2 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902  Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902  Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902
 Frag | 28 | -CH2- [linear]                          | 0.0242 | 0.6772  Frag | 28 | -CH2- [linear]                          | 0.0242 | 0.6772  Frag | 28 | -CH2- [linear]                          | 0.0242 | 0.6772
 Frag | 4 | -CH-  [linear]                          | -0.1912 | -0.7649  Frag | 4 | -CH-  [linear]                          | -0.1912 | -0.7649  Frag | 4 | -CH-  [linear]                          | -0.1912 | -0.7649
 L Kow| * | Log Kow =  4.90 (user-entered  )       | 0.3073 | 1.5060  L Kow| * | Log Kow =  2.65 (user-entered  )       | 0.3073 | 0.8145  L Kow| * | Log Kow =  1.53 (user-entered  )       | 0.3073 | 0.4702
 MolWt| * | Molecular Weight Parameter               |        | -1.9055  MolWt| * | Molecular Weight Parameter               |        | -1.9055  MolWt| * | Molecular Weight Parameter               |        | -1.9055
 Const| * | Equation Constant                        |        | -1.5371  Const| * | Equation Constant                        |        | -1.5371  Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+========= ============+============================================+=========+========= ============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | -1.9076   RESULT  |       LOG Bio Half-Life (days)           |        | -2.5991   RESULT  |       LOG Bio Half-Life (days)           |        | -2.9433
  RESULT  |           Bio Half-Life (days)           |        | 0.01237   RESULT  |           Bio Half-Life (days)           |        |0.002517   RESULT  |           Bio Half-Life (days)           |        |0.001139
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |   NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |   NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+========= ============+============================================+=========+========= ============+============================================+=========+=========
Biotransformation Rate Constant: Biotransformation Rate Constant: Biotransformation Rate Constant:
 kM (Rate Constant): 25 /day (10 gram fish) **  kM (Rate Constant): 75 /day (10 gram fish) **  kM (Rate Constant): 100 /day (10 gram fish) **
 kM (Rate Constant): 14.06 /day (100 gram fish) **  kM (Rate Constant): 42.18 /day (100 gram fish) **  kM (Rate Constant): 56.23 /day (100 gram fish) **
 kM (Rate Constant): 7.906 /day (1 kg fish) **  kM (Rate Constant): 23.72 /day (1 kg fish) **  kM (Rate Constant): 31.62 /day (1 kg fish) **
 kM (Rate Constant): 4.446 /day (10 kg fish) **  kM (Rate Constant): 13.34 /day (10 kg fish) **  kM (Rate Constant): 17.78 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value. ** Predicted value exceeds theoretical whole body maximum value. ** Predicted value exceeds theoretical whole body maximum value.
   kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish    kM (Rate Constant) of 75 /day is recommended/applied for 10 g fish    kM (Rate Constant) of 100 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 1.098 (BCF = 12.53 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 0.593 (BCF = 3.92 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 0.180 (BCF = 1.515 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 1.098 (BAF = 12.53 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 0.593 (BAF = 3.92 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 0.180 (BAF = 1.515 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 1.228 (BCF = 16.89 L/kg wet-wt)   Estimated Log BCF (mid trophic)  = 0.682 (BCF = 4.809 L/kg wet-wt)   Estimated Log BCF (mid trophic)  = 0.216 (BCF = 1.646 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 1.228 (BAF = 16.91 L/kg wet-wt)   Estimated Log BAF (mid trophic)  = 0.682 (BAF = 4.809 L/kg wet-wt)   Estimated Log BAF (mid trophic)  = 0.216 (BAF = 1.646 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 1.268 (BCF = 18.52 L/kg wet-wt)   Estimated Log BCF (lower trophic) = 0.706 (BCF = 5.077 L/kg wet-wt)   Estimated Log BCF (lower trophic) = 0.222 (BCF = 1.669 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 1.283 (BAF = 19.21 L/kg wet-wt)   Estimated Log BAF (lower trophic) = 0.706 (BAF = 5.078 L/kg wet-wt)   Estimated Log BAF (lower trophic) = 0.222 (BAF = 1.669 L/kg wet-wt)
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 3.821 (BCF = 6624 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 1.687 (BCF = 48.6 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 0.655 (BCF = 4.517 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 4.866 (BAF = 7.343e+004 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 1.715 (BAF = 51.91 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 0.661 (BAF = 4.579 L/kg wet-wt)
     
SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC SMILES : CCCCCCCCC(C(O)CCCCCCCC(=O)OCC(CCCCCCCC(=O)OC(CCCCCCCC(=O)(O))C(CCCCCC
        CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O         CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O         CC)S(O)(=O)=O)C(CCCCCCCC)S(O)(=O)=O)S(O)(=O)=O
CHEM  :  CHEM  :  CHEM  : 
MOL FOR: C55 H106 O16 S3  MOL FOR: C55 H106 O16 S3  Max MW 991.8 MOL FOR: C55 H106 O16 S3 
MOL WT : 1119.63 Max MW 991.8 MOL WT : 1119.63 MW  OD MOL WT : 1119.63
--------------------------------- BCFBAF v3.01 -------------------------------- MW  OD --------------------------------- BCFBAF v3.01 -------------------------------- --------------------------------- BCFBAF v3.01 --------------------------------
Summary Results: Summary Results: Summary Results:
 Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)  Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)  Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
 Biotransformation Half-Life (days) : 0.00329 (normalized to 10 g fish)  Biotransformation Half-Life (days) : 0.00066 (normalized to 10 g fish)  Biotransformation Half-Life (days) : 0.000297 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 0.23 (BAF = 1.71 L/kg wet-wt)  Log BAF (Arnot-Gobas upper trophic): 1.08 (BAF = 11.9 L/kg wet-wt)  Log BAF (Arnot-Gobas upper trophic): 1.10 (BAF = 12.6 L/kg wet-wt)
     
============================= ============================= =============================
BCF (Bioconcentration Factor): BCF (Bioconcentration Factor): BCF (Bioconcentration Factor):
============================= ============================= =============================
Log Kow (estimated) : 16.10  Log Kow (estimated) : 16.10  Log Kow (estimated) : 16.10 
Log Kow (experimental): not available from database Log Kow (experimental): not available from database Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 7.80 (user entered) Log Kow used by BCF estimates: 5.53 (user entered) Log Kow used by BCF estimates: 4.40 (user entered)
Equation Used to Make BCF estimate: Equation Used to Make BCF estimate: Equation Used to Make BCF estimate:
  Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)   Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)   Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
  Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)   Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)   Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)
=========================================================== =========================================================== ===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish: Whole Body Primary Biotransformation Rate Estimate for Fish: Whole Body Primary Biotransformation Rate Estimate for Fish:
=========================================================== =========================================================== ===========================================================
------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE    TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE    TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+---------
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.1024  Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.1024  Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.1024
 Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616  Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616  Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803  Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803  Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803
 Frag | 2 | Ester  [-C(=O)-O-C]                     | -0.7605 | -1.5211  Frag | 2 | Ester  [-C(=O)-O-C]                     | -0.7605 | -1.5211  Frag | 2 | Ester  [-C(=O)-O-C]                     | -0.7605 | -1.5211
 Frag | 3 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000  Frag | 3 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000  Frag | 3 | Sulfonic acid / salt -> aliphatic attach | 0.0000 | 0.0000
 Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353  Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353  Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353
 Frag | 43 | -CH2- [linear]                          | 0.0242 | 1.0400  Frag | 43 | -CH2- [linear]                          | 0.0242 | 1.0400  Frag | 43 | -CH2- [linear]                          | 0.0242 | 1.0400
 Frag | 6 | -CH-  [linear]                          | -0.1912 | -1.1474  Frag | 6 | -CH-  [linear]                          | -0.1912 | -1.1474  Frag | 6 | -CH-  [linear]                          | -0.1912 | -1.1474
 L Kow| * | Log Kow =  7.80 (user-entered  )       | 0.3073 | 2.3973  L Kow| * | Log Kow =  5.53 (user-entered  )       | 0.3073 | 1.6996  L Kow| * | Log Kow =  4.40 (user-entered  )       | 0.3073 | 1.3523
 MolWt| * | Molecular Weight Parameter               |        | -2.8711  MolWt| * | Molecular Weight Parameter               |        | -2.8711  MolWt| * | Molecular Weight Parameter               |        | -2.8711
 Const| * | Equation Constant                        |        | -1.5371  Const| * | Equation Constant                        |        | -1.5371  Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+========= ============+============================================+=========+========= ============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | -2.4829   RESULT  |       LOG Bio Half-Life (days)           |        | -3.1805   RESULT  |       LOG Bio Half-Life (days)           |        | -3.5278
  RESULT  |           Bio Half-Life (days)           |        |0.003289   RESULT  |           Bio Half-Life (days)           |        |0.0006599   RESULT  |           Bio Half-Life (days)           |        |0.0002966
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |   NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |   NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+========= ============+============================================+=========+========= ============+============================================+=========+=========
Biotransformation Rate Constant: Biotransformation Rate Constant: Biotransformation Rate Constant:
 kM (Rate Constant): 25 /day (10 gram fish) **  kM (Rate Constant): 25 /day (10 gram fish) **  kM (Rate Constant): 25 /day (10 gram fish) **
 kM (Rate Constant): 14.06 /day (100 gram fish) **  kM (Rate Constant): 14.06 /day (100 gram fish) **  kM (Rate Constant): 14.06 /day (100 gram fish) **
 kM (Rate Constant): 7.906 /day (1 kg fish) **  kM (Rate Constant): 7.906 /day (1 kg fish) **  kM (Rate Constant): 7.906 /day (1 kg fish) **
 kM (Rate Constant): 4.446 /day (10 kg fish) **  kM (Rate Constant): 4.446 /day (10 kg fish) **  kM (Rate Constant): 4.446 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value. ** Predicted value exceeds theoretical whole body maximum value. ** Predicted value exceeds theoretical whole body maximum value.
   kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish    kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish    kM (Rate Constant) of 25 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 0.232 (BCF = 1.708 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 1.077 (BCF = 11.94 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 1.100 (BCF = 12.59 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 0.233 (BAF = 1.708 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 1.077 (BAF = 11.94 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 1.100 (BAF = 12.59 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 0.312 (BCF = 2.051 L/kg wet-wt)   Estimated Log BCF (mid trophic)  = 1.207 (BCF = 16.11 L/kg wet-wt)   Estimated Log BCF (mid trophic)  = 1.229 (BCF = 16.93 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 0.410 (BAF = 2.569 L/kg wet-wt)   Estimated Log BAF (mid trophic)  = 1.210 (BAF = 16.21 L/kg wet-wt)   Estimated Log BAF (mid trophic)  = 1.229 (BAF = 16.94 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 0.337 (BCF = 2.174 L/kg wet-wt)   Estimated Log BCF (lower trophic) = 1.247 (BCF = 17.67 L/kg wet-wt)   Estimated Log BCF (lower trophic) = 1.268 (BCF = 18.54 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 1.230 (BAF = 16.96 L/kg wet-wt)   Estimated Log BAF (lower trophic) = 1.310 (BAF = 20.43 L/kg wet-wt)   Estimated Log BAF (lower trophic) = 1.273 (BAF = 18.75 L/kg wet-wt)
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 3.648 (BCF = 4447 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 4.205 (BCF = 1.602e+004 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 3.393 (BCF = 2469 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 7.141 (BAF = 1.383e+007 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 5.845 (BAF = 7.003e+005 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 4.016 (BAF = 1.037e+004 L/kg wet-wt)
     
SMILES : CCCCCCCC=CCCCCCCCCC(=O)O SMILES : CCCCCCCC=CCCCCCCCCC(=O)O SMILES : CCCCCCCC=CCCCCCCCCC(=O)O
CHEM  :  CHEM  :  CHEM  : 
MOL FOR: C18 H34 O2  MOL FOR: C18 H34 O2  Max MW 991.8 MOL FOR: C18 H34 O2 
MOL WT : 282.47 Max MW 991.8 MOL WT : 282.47 MW  ID MOL WT : 282.47
--------------------------------- BCFBAF v3.01 -------------------------------- MW  ID --------------------------------- BCFBAF v3.01 -------------------------------- --------------------------------- BCFBAF v3.01 --------------------------------
Summary Results: Summary Results: Summary Results:
 Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)  Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)  Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
 Biotransformation Half-Life (days) : 10.1 (normalized to 10 g fish)  Biotransformation Half-Life (days) : 2.57 (normalized to 10 g fish)  Biotransformation Half-Life (days) : 0.947 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 4.54 (BAF = 3.5e+004 L/kg wet-wt)  Log BAF (Arnot-Gobas upper trophic): 2.97 (BAF = 925 L/kg wet-wt)  Log BAF (Arnot-Gobas upper trophic): 2.20 (BAF = 157 L/kg wet-wt)
     
============================= ============================= =============================
BCF (Bioconcentration Factor): BCF (Bioconcentration Factor): BCF (Bioconcentration Factor):
============================= ============================= =============================
Log Kow (estimated) : 7.73  Log Kow (estimated) : 7.73  Log Kow (estimated) : 7.73 
Log Kow (experimental): 7.64 Log Kow (experimental): 7.64 Log Kow (experimental): 7.64
Log Kow used by BCF estimates: 6.74 (user entered) Log Kow used by BCF estimates: 4.80 (user entered) Log Kow used by BCF estimates: 3.39 (user entered)
Equation Used to Make BCF estimate: Equation Used to Make BCF estimate: Equation Used to Make BCF estimate:
  Log BCF = 1.75 (Ionic; Log Kow dependent)   Log BCF = 0.50 (Ionic; Log Kow dependent)   Log BCF = 0.50 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)   Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)   Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
=========================================================== =========================================================== ===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish: Whole Body Primary Biotransformation Rate Estimate for Fish: Whole Body Primary Biotransformation Rate Estimate for Fish:
=========================================================== =========================================================== ===========================================================
------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE    TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE    TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+--------- ------+-----+--------------------------------------------+---------+---------
 Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341  Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341  Frag | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803  Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803  Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451  Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451  Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386  Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386  Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386
 Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.1977  Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.1977  Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.1977
 Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000  Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000  Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000
 L Kow| * | Log Kow =  6.74 (user-entered  )       | 0.3073 | 2.0715  L Kow| * | Log Kow =  4.80 (user-entered  )       | 0.3073 | 1.4752  L Kow| * | Log Kow =  3.39 (user-entered  )       | 0.3073 | 1.0419
 MolWt| * | Molecular Weight Parameter               |        | -0.7243  MolWt| * | Molecular Weight Parameter               |        | -0.7243  MolWt| * | Molecular Weight Parameter               |        | -0.7243
 Const| * | Equation Constant                        |        | -1.5371  Const| * | Equation Constant                        |        | -1.5371  Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+========= ============+============================================+=========+========= ============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.0059   RESULT  |       LOG Bio Half-Life (days)           |        | 0.4097   RESULT  |       LOG Bio Half-Life (days)           |        | -0.0237
  RESULT  |           Bio Half-Life (days)           |        |  10.14   RESULT  |           Bio Half-Life (days)           |        |  2.568   RESULT  |           Bio Half-Life (days)           |        | 0.9469
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |   NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |   NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+========= ============+============================================+=========+========= ============+============================================+=========+=========
Biotransformation Rate Constant: Biotransformation Rate Constant: Biotransformation Rate Constant:
 kM (Rate Constant): 0.06838 /day (10 gram fish)   kM (Rate Constant): 0.2699 /day (10 gram fish)   kM (Rate Constant): 0.732 /day (10 gram fish) 
 kM (Rate Constant): 0.03845 /day (100 gram fish)   kM (Rate Constant): 0.1518 /day (100 gram fish)   kM (Rate Constant): 0.4116 /day (100 gram fish) 
 kM (Rate Constant): 0.02162 /day (1 kg fish)   kM (Rate Constant): 0.08534 /day (1 kg fish)   kM (Rate Constant): 0.2315 /day (1 kg fish) 
 kM (Rate Constant): 0.01216 /day (10 kg fish)   kM (Rate Constant): 0.04799 /day (10 kg fish)   kM (Rate Constant): 0.1302 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates): Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 3.247 (BCF = 1765 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 2.957 (BCF = 906.1 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 2.196 (BCF = 156.9 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 4.545 (BAF = 3.504e+004 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 2.966 (BAF = 925 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 2.196 (BAF = 156.9 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 3.389 (BCF = 2451 L/kg wet-wt)   Estimated Log BCF (mid trophic)  = 3.034 (BCF = 1082 L/kg wet-wt)   Estimated Log BCF (mid trophic)  = 2.109 (BCF = 128.5 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 4.852 (BAF = 7.109e+004 L/kg wet-wt)   Estimated Log BAF (mid trophic)  = 3.078 (BAF = 1196 L/kg wet-wt)   Estimated Log BAF (mid trophic)  = 2.110 (BAF = 128.7 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 3.432 (BCF = 2706 L/kg wet-wt)   Estimated Log BCF (lower trophic) = 3.049 (BCF = 1119 L/kg wet-wt)   Estimated Log BCF (lower trophic) = 2.073 (BCF = 118.2 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 5.037 (BAF = 1.089e+005 L/kg wet-wt)   Estimated Log BAF (lower trophic) = 3.158 (BAF = 1439 L/kg wet-wt)   Estimated Log BAF (lower trophic) = 2.076 (BAF = 119 L/kg wet-wt)
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero): Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 4.192 (BCF = 1.557e+004 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 3.742 (BCF = 5515 L/kg wet-wt)   Estimated Log BCF (upper trophic) = 2.417 (BCF = 261.2 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 6.981 (BAF = 9.575e+006 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 4.697 (BAF = 4.972e+004 L/kg wet-wt)   Estimated Log BAF (upper trophic) = 2.539 (BAF = 345.7 L/kg wet-wt)
Validity criteria fulfilled:
not applicable
Conclusions:
Using the log Kow-based regression methods of the BCFBAF v.3.02 program (EPI SuiteTM v4.11), the BCF values for the different constituents ranged from 3.16 to 70.8 L/kg ww (log BCF: 0.50 to 1.85), indicating a low bioaccumulation potential.
Executive summary:

The Bioconcentration factor (BCF) value of test substance, was predicted using regression-based BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted for the individual constituents using log Kow-based regression method where the log Kow was substituted with log D (distribution coefficients), as it is pH sensitive and more appropriate for ionic substances. The log D values were generated at environmentally relevant pH values 4 , 7 and 9 using Chemicalise software. Thereafter, using SMILES codes of the corresponding organic acid parts as the input parameter and log D values from Chemicalise, the BCF values were predicted for the individual constituents via BCFBAF v3.02 program. The BCF values for the different constituents ranged from 3.16 to 70.8 L/kg ww (log BCF: 0.50 to 1.85), indicating a low bioaccumulation potential. On comparing with domain descriptors, except the constituent 3 (trimers) for MW, all the other constituents were within the MW as well as log kow descriptors domain criteria as defined in the BCFBAF user guide of EPISuite. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with moderate confidence.

Description of key information

Key value for chemical safety assessment

BCF (aquatic species):
70.8 L/kg ww

Additional information

The bioconcentration factor (BCF) of the test substance was predicted using regression-based BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted for the individual constituents using log Kow-based regression method where the log Kow was substituted with log D (distribution coefficients), as it is pH sensitive and more appropriate for ionic substances. The log D values were generated at environmentally relevant pH values 4, 7 and 9 using Chemicalise software. Thereafter, using SMILES codes of the corresponding organic acid parts as the input parameter and log D values from Chemicalise, the BCF values were predicted for the individual constituents via BCFBAF v3.02 program. The BCF values for the different constituents ranged from 3.16 to 70.8 L/kg ww (log BCF: 0.50 to 1.85), indicating a low bioaccumulation potential. On comparing with domain descriptors, except the constituent 3 (trimers) for MW, all the other constituents were within the MW as well as log kow descriptors domain criteria as defined in the BCFBAF user guide of EPISuite. Therefore, the BCF prediction for the test substance using BCFBAF model of EPI Suite TM can be considered to be reliable with moderate confidence.