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Bioaccumulation: aquatic / sediment

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Reference
Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
06 February 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:
Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted using regression-based method and using SMILES codes as the input parameter. As the BCFBAF module of EPI Suite program does not accept metal or charged ions, the SMILES codes for the individual constituents were generated only for the corresponding organic acid parts.
Details on estimation of bioconcentration:
Since the test substance is an UVCB containing only ionic constituents, the BCF values were predicted using regression-based method and using SMILES codes as the input parameter. As the BCFBAF module of EPI Suite program does not accept metal or charged ions, the SMILES codes for the individual constituents were generated only for the corresponding organic acid parts.
Key result
Type:
BCF
Value:
ca. 3.16 - ca. 56.2 other: L/kg ww
Basis:
whole body w.w.
Calculation basis:
other: Regression-based BAF-BCF equations
Remarks on result:
other: low bioaccumulation potential

Predicted value:

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

SMILES Constituents/Carbon chain length Concentration range (%) BCF (L/kg wet-wt)
BCFBAF (regression based)
Log BCF Molecular wt (MW) Log Kow Domain evaluation
CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C Dehydroabietic acid, potassium salt  >=0 - <=4 % (w/w) 3.16 5.00E-01 3.00E+02 4.80E+00 MW, Log KOW (ID)
O=C(O)C(C(C(C(C(=C1)C=C(C2)C(C)C)C2)(CC3)C)C1)(C3)C Abietic acid, potassium salt  >=15 - <=20 % (w/w) 56.2 1.75E+00 3.02E+02 6.46E+00 MW, Log KOW (ID)
CCC=CCC=CCC=CCCCCCCCCCC(O)=O Eicosatrienoic acid, potassium salt  >=5 - <=10 % (w/w) 10 1.00E+00 3.06E+02 8.28E+00 MW, Log KOW (ID)
CCCCCC=CCC=CCCCCCCCCCC(O)=O Eicosadienoic acid, potassium salt  >=0 - <=2 % (w/w) 10 1.00E+00 3.09E+02 8.50E+00 MW, Log KOW (ID)
CCCCCCCCCCC=CCCCCCCCC(O)=O Gadoleic acid, potassium salt  >=0 - <=2 % (w/w) 10 1.00E+00 3.11E+02 8.71E+00 MW, Log KOW (ID)
CCC=CCC=CCC=CCCCCCCCC(O)=O Linolenic acid, potassium salt  >=10 - <=15 % (w/w) 56.2 1.75E+00 2.78E+02 6.46E+00 MW, Log KOW (ID)
CCCCCC=CCC=CCCCCCCCC(O)=O Potassium linoleate  >=30 - <=40 % (w/w) 56.2 1.75E+00 2.80E+02 7.05E+00 MW, Log KOW (ID)
CCCCCCCCC=CCCCCCCCC(O)=O Oleic acid, potassium salt  >=15 - <=20 % (w/w) 56.2 1.75E+00 2.82E+02 7.64E+00 MW, Log KOW (ID)
CCCCCCCCCCCCCCCC(O)=O Potassium palmitate  >=0 - <=1 % (w/w) 56.2 1.75E+00 2.56E+02 7.17E+00 MW, Log KOW (ID)

Details on result      
Dehydroabietic acid, potassium salt EC no.: SMILES : CC(C)c1cc2c(cc1)C3(CCCC(C3CC2)(C)C(=O)O)C Domain evaluation
CHEM  : 
MOL FOR: C20 H28 O2  MW Max
MOL WT : 300.44 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
 Biotransformation Half-Life (days) : 5.69 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 3.26 (BAF = 1.82e+003 L/kg wet-wt)
 
Experimental BCF-kM Database Structure Match:
--------------------------------------------
 Name     : Dehydroabietic Acid
 CAS Num  : 001740-19-8
 Log BCF  : 2.1204 (BCF = 132 L/kg wet-wt)
 BCF Data : BCF Ionic Training Set
 Log Bio HL: ---
 Bio Data : ---
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 6.52  ID 11.26
Log Kow (experimental): 4.80 ID 11.26
Log Kow used by BCF estimates: 4.80
Equation Used to Make BCF estimate:
  Log BCF = 0.50 (Ionic; Log Kow dependent)
  Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969
 Frag | 2 | Alkyl substituent on aromatic ring       | 0.1781 | 0.3561
 Frag | 1 | Aromatic-CH2                             | -0.3365 | -0.3365
 Frag | 1 | Aromatic-CH                              | -0.4629 | -0.4629
 Frag | 3 | Aromatic-H                               | 0.2664 | 0.7991
 Frag | 4 | Methyl [-CH3]                           | 0.2451 | 0.9804
 Frag | 4 | -CH2- [cyclic]                          | 0.0963 | 0.3850
 Frag | 1 | -CH - [cyclic]                          | 0.0126 | 0.0126
 Frag | 1 | Number of fused acyclic rings            | 0.6477 | 0.6477
 Frag | 1 | Number of fused 6-carbon aromatic rings  | -0.5779 | -0.5779
 Frag | 2 | Polycyclic -CH3 (3 fused rings or less)  | 0.0000 | 0.0000
 L Kow| * | Log Kow =  4.80 (experimental  )       | 0.3073 | 1.4752
 MolWt| * | Molecular Weight Parameter               |        | -0.7704
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.7548
  RESULT  |           Bio Half-Life (days)           |        |  5.686
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.1219 /day (10 gram fish) 
 kM (Rate Constant): 0.06855 /day (100 gram fish) 
 kM (Rate Constant): 0.03855 /day (1 kg fish) 
 kM (Rate Constant): 0.02168 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 3.223 (BCF = 1672 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 3.261 (BAF = 1824 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 3.255 (BCF = 1797 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 3.341 (BAF = 2193 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 3.252 (BCF = 1787 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 3.400 (BAF = 2513 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 3.742 (BCF = 5515 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 4.697 (BAF = 4.972e+004 L/kg wet-wt)
 
Abietic acid, potassium salt EC no.: O=C(O)C(C(C(C(C(=C1)C=C(C2)C(C)C)C2)(CC3)C)C1)(C3)C
SMILES : O=C(O)C(C(C(C(C(=C1)C=C(C2)C(C)C)C2)(CC3)C)C1)(C3)C
CHEM  : 
MOL FOR: C20 H30 O2  MW Max
MOL WT : 302.46 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
 Biotransformation Half-Life (days) : 49.4 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 5.84 (BAF = 6.94e+005 L/kg wet-wt)
 
Experimental BCF-kM Database Structure Match:
--------------------------------------------
 Name     : 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-deca
 CAS Num  : 000514-10-3
 Log BCF  : 1.9735 (BCF = 94.1 L/kg wet-wt)
 BCF Data : BCF Ionic Training Set
 Log Bio HL: ---
 Bio Data : ---
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 6.46  ID 11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.46
Equation Used to Make BCF estimate:
  Log BCF = 1.75 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 Frag | 1 | Aliphatic acid  [-C(=O)-OH]             | 0.3803 | 0.3803
 Frag | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969
 Frag | 4 | Methyl [-CH3]                           | 0.2451 | 0.9804
 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912
 Frag | 6 | -CH2- [cyclic]                          | 0.0963 | 0.5775
 Frag | 2 | -CH - [cyclic]                          | 0.0126 | 0.0252
 Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.1977
 Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000
 Frag | 1 | Number of fused acyclic rings            | 0.6477 | 0.6477
 Frag | 2 | Polycyclic -CH3 (3 fused rings or less)  | 0.0000 | 0.0000
 L Kow| * | Log Kow =  6.46 (KowWin estimate)       | 0.3073 | 1.9856
 MolWt| * | Molecular Weight Parameter               |        | -0.7756
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.6937
  RESULT  |           Bio Half-Life (days)           |        |  49.39
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.01403 /day (10 gram fish) 
 kM (Rate Constant): 0.007891 /day (100 gram fish) 
 kM (Rate Constant): 0.004438 /day (1 kg fish) 
 kM (Rate Constant): 0.002495 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 3.889 (BCF = 7748 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 5.842 (BAF = 6.942e+005 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 4.035 (BCF = 1.083e+004 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 5.714 (BAF = 5.18e+005 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 4.074 (BCF = 1.187e+004 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 5.625 (BAF = 4.216e+005 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 4.281 (BCF = 1.908e+004 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 6.816 (BAF = 6.552e+006 L/kg wet-wt)
 
Eicosatrienoic acid, potassium salt EC no.: CCC=CCC=CCC=CCCCCCCCCCC(O)=O
SMILES : CCC=CCC=CCC=CCCCCCCCCCC(=O)(O)
CHEM  : 
MOL FOR: C20 H34 O2  MW Max
MOL WT : 306.49 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 1.00 (BCF = 10 L/kg wet-wt)
 Biotransformation Half-Life (days) : 58.2 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 5.78 (BAF = 6.03e+005 L/kg wet-wt)
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 8.28  ID 11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 8.28
Equation Used to Make BCF estimate:
  Log BCF = 1.00 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.000 (BCF = 10 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 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 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 12 | -CH2- [linear]                          | 0.0242 | 0.2902
 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.5931
 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000
 L Kow| * | Log Kow =  8.28 (KowWin estimate)       | 0.3073 | 2.5453
 MolWt| * | Molecular Weight Parameter               |        | -0.7859
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.7651
  RESULT  |           Bio Half-Life (days)           |        |  58.23
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.0119 /day (10 gram fish) 
 kM (Rate Constant): 0.006694 /day (100 gram fish) 
 kM (Rate Constant): 0.003764 /day (1 kg fish) 
 kM (Rate Constant): 0.002117 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 2.677 (BCF = 475.6 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 5.781 (BAF = 6.034e+005 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 2.827 (BCF = 670.9 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 5.622 (BAF = 4.187e+005 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 2.872 (BCF = 745 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 5.513 (BAF = 3.258e+005 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 3.380 (BCF = 2400 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 7.004 (BAF = 1.009e+007 L/kg wet-wt)
 
Eicosadienoic acid, potassium salt EC no.: CCCCCC=CCC=CCCCCCCCCCC(O)=O
SMILES : CCCCCC=CCC=CCCCCCCCCCC(=O)(O)
CHEM  : 
MOL FOR: C20 H36 O2  MW Max
MOL WT : 308.51 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 1.00 (BCF = 10 L/kg wet-wt)
 Biotransformation Half-Life (days) : 47.5 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 5.46 (BAF = 2.85e+005 L/kg wet-wt)
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 8.50  ID 11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 8.50
Equation Used to Make BCF estimate:
  Log BCF = 1.00 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.000 (BCF = 10 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 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 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386
 Frag | 4 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.3954
 Frag | 4 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000
 L Kow| * | Log Kow =  8.50 (KowWin estimate)       | 0.3073 | 2.6114
 MolWt| * | Molecular Weight Parameter               |        | -0.7911
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.6767
  RESULT  |           Bio Half-Life (days)           |        |   47.5
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.01459 /day (10 gram fish) 
 kM (Rate Constant): 0.008206 /day (100 gram fish) 
 kM (Rate Constant): 0.004614 /day (1 kg fish) 
 kM (Rate Constant): 0.002595 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 2.406 (BCF = 254.7 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 5.455 (BAF = 2.852e+005 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 2.552 (BCF = 356.3 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 5.333 (BAF = 2.151e+005 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 2.596 (BCF = 394.7 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 5.251 (BAF = 1.781e+005 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 3.243 (BCF = 1748 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 6.896 (BAF = 7.879e+006 L/kg wet-wt)
 
Gadoleic acid, potassium salt EC no.: CCCCCCCCCCC=CCCCCCCCC(O)=O
SMILES : CCCCCCCCCCC=CCCCCCCCC(=O)(O)
CHEM  : 
MOL FOR: C20 H38 O2  MW Max
MOL WT : 310.52 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 1.00 (BCF = 10 L/kg wet-wt)
 Biotransformation Half-Life (days) : 38.8 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 5.10 (BAF = 1.26e+005 L/kg wet-wt)
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 8.71  ID 11.26
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 8.71
Equation Used to Make BCF estimate:
  Log BCF = 1.00 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.000 (BCF = 10 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 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 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 16 | -CH2- [linear]                          | 0.0242 | 0.3870
 Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.1977
 Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000
 L Kow| * | Log Kow =  8.71 (KowWin estimate)       | 0.3073 | 2.6774
 MolWt| * | Molecular Weight Parameter               |        | -0.7963
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.5883
  RESULT  |           Bio Half-Life (days)           |        |  38.75
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.01789 /day (10 gram fish) 
 kM (Rate Constant): 0.01006 /day (100 gram fish) 
 kM (Rate Constant): 0.005656 /day (1 kg fish) 
 kM (Rate Constant): 0.003181 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 2.125 (BCF = 133.4 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 5.099 (BAF = 1.257e+005 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 2.268 (BCF = 185.3 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 5.019 (BAF = 1.044e+005 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 2.312 (BCF = 205 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 4.966 (BAF = 9.25e+004 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 3.088 (BCF = 1226 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 6.762 (BAF = 5.778e+006 L/kg wet-wt)
 
Linolenic acid, potassium salt EC no.: 254-068-3 CCC=CCC=CCC=CCCCCCCCC(O)=O
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)(O)
CHEM  : 
MOL FOR: C18 H30 O2  MW Max
MOL WT : 278.44 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
 Biotransformation Half-Life (days) : 16.9 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 4.95 (BAF = 8.87e+004 L/kg wet-wt)
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 7.30  ID 11.26
Log Kow (experimental): 6.46 ID 11.26
Log Kow used by BCF estimates: 6.46
Equation Used to Make BCF estimate:
  Log BCF = 1.75 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 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 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 10 | -CH2- [linear]                          | 0.0242 | 0.2419
 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.5931
 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000
 L Kow| * | Log Kow =  6.46 (experimental  )       | 0.3073 | 1.9854
 MolWt| * | Molecular Weight Parameter               |        | -0.7140
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.2288
  RESULT  |           Bio Half-Life (days)           |        |  16.94
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.04092 /day (10 gram fish) 
 kM (Rate Constant): 0.02301 /day (100 gram fish) 
 kM (Rate Constant): 0.01294 /day (1 kg fish) 
 kM (Rate Constant): 0.007278 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 3.559 (BCF = 3626 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 4.948 (BAF = 8.873e+004 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 3.701 (BCF = 5021 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 5.090 (BAF = 1.231e+005 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 3.742 (BCF = 5521 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 5.176 (BAF = 1.499e+005 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 4.281 (BCF = 1.909e+004 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 6.816 (BAF = 6.544e+006 L/kg wet-wt)
 
Potassium linoleate EC no.: 222-308-6 CCCCCC=CCC=CCCCCCCCC(O)=O
SMILES : CCCCCC=CCC=CCCCCCCCC(=O)(O)
CHEM  : 
MOL FOR: C18 H32 O2  MW Max
MOL WT : 280.45 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
 Biotransformation Half-Life (days) : 18 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 5.20 (BAF = 1.59e+005 L/kg wet-wt)
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 7.51  ID 11.26
Log Kow (experimental): 7.05 ID 11.26
Log Kow used by BCF estimates: 7.05
Equation Used to Make BCF estimate:
  Log BCF = 1.75 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 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 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 12 | -CH2- [linear]                          | 0.0242 | 0.2902
 Frag | 4 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.3954
 Frag | 4 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000
 L Kow| * | Log Kow =  7.05 (experimental  )       | 0.3073 | 2.1668
 MolWt| * | Molecular Weight Parameter               |        | -0.7192
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.2557
  RESULT  |           Bio Half-Life (days)           |        |  18.02
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.03847 /day (10 gram fish) 
 kM (Rate Constant): 0.02163 /day (100 gram fish) 
 kM (Rate Constant): 0.01217 /day (1 kg fish) 
 kM (Rate Constant): 0.006841 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 3.275 (BCF = 1882 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 5.202 (BAF = 1.594e+005 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 3.422 (BCF = 2643 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 5.332 (BAF = 2.146e+005 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 3.466 (BCF = 2927 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 5.410 (BAF = 2.573e+005 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 4.051 (BCF = 1.124e+004 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 7.098 (BAF = 1.252e+007 L/kg wet-wt)
 
Oleic acid, potassium salt EC no.: 205-590-5 CCCCCCCCC=CCCCCCCCC(O)=O
SMILES : CCCCCCCCC=CCCCCCCCC(=O)(O)
CHEM  : 
MOL FOR: C18 H34 O2  MW Max
MOL WT : 282.47 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
 Biotransformation Half-Life (days) : 19.2 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 5.18 (BAF = 1.51e+005 L/kg wet-wt)
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 7.73  ID 11.26
Log Kow (experimental): 7.64 ID 11.26
Log Kow used by BCF estimates: 7.64
Equation Used to Make BCF estimate:
  Log BCF = 1.75 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 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 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386
 Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.1977
 Frag | 2 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000
 L Kow| * | Log Kow =  7.64 (experimental  )       | 0.3073 | 2.3481
 MolWt| * | Molecular Weight Parameter               |        | -0.7243
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.2825
  RESULT  |           Bio Half-Life (days)           |        |  19.17
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.03617 /day (10 gram fish) 
 kM (Rate Constant): 0.02034 /day (100 gram fish) 
 kM (Rate Constant): 0.01144 /day (1 kg fish) 
 kM (Rate Constant): 0.006431 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 2.839 (BCF = 690.2 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 5.179 (BAF = 1.509e+005 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 2.985 (BCF = 966.1 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 5.288 (BAF = 1.94e+005 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 3.029 (BCF = 1070 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 5.356 (BAF = 2.267e+005 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 3.733 (BCF = 5413 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 7.157 (BAF = 1.436e+007 L/kg wet-wt)
 
Potassium palmitate EC no.: 220-088-6 CCCCCCCCCCCCCCCC(O)=O
SMILES : CCCCCCCCCCCCCCCC(=O)(O)
CHEM  : 
MOL FOR: C16 H32 O2  MW Max
MOL WT : 256.43 ID 991.8
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
 Log BCF (regression-based estimate): 1.75 (BCF = 56.2 L/kg wet-wt)
 Biotransformation Half-Life (days) : 10.2 (normalized to 10 g fish)
 Log BAF (Arnot-Gobas upper trophic): 4.61 (BAF = 4.08e+004 L/kg wet-wt)
 
=============================
BCF (Bioconcentration Factor):
============================= log Kow Max
Log Kow (estimated) : 6.96  ID 11.26
Log Kow (experimental): 7.17 ID 11.26
Log Kow used by BCF estimates: 7.17
Equation Used to Make BCF estimate:
  Log BCF = 1.75 (Ionic; Log Kow dependent)
  Estimated Log BCF = 1.750 (BCF = 56.23 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE  
------+-----+--------------------------------------------+---------+---------
 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 | Methyl [-CH3]                           | 0.2451 | 0.2451
 Frag | 14 | -CH2- [linear]                          | 0.0242 | 0.3386
 L Kow| * | Log Kow =  7.17 (experimental  )       | 0.3073 | 2.2036
 MolWt| * | Molecular Weight Parameter               |        | -0.6576
 Const| * | Equation Constant                        |        | -1.5371
============+============================================+=========+=========
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.0071
  RESULT  |           Bio Half-Life (days)           |        |  10.17
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |
============+============================================+=========+=========
Biotransformation Rate Constant:
 kM (Rate Constant): 0.06818 /day (10 gram fish) 
 kM (Rate Constant): 0.03834 /day (100 gram fish) 
 kM (Rate Constant): 0.02156 /day (1 kg fish) 
 kM (Rate Constant): 0.01212 /day (10 kg fish) 
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
  Estimated Log BCF (upper trophic) = 2.974 (BCF = 941.2 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 4.610 (BAF = 4.077e+004 L/kg wet-wt)
  Estimated Log BCF (mid trophic)  = 3.117 (BCF = 1310 L/kg wet-wt)
  Estimated Log BAF (mid trophic)  = 4.922 (BAF = 8.347e+004 L/kg wet-wt)
  Estimated Log BCF (lower trophic) = 3.161 (BCF = 1449 L/kg wet-wt)
  Estimated Log BAF (lower trophic) = 5.109 (BAF = 1.286e+005 L/kg wet-wt)
 
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
  Estimated Log BCF (upper trophic) = 3.988 (BCF = 9729 L/kg wet-wt)
  Estimated Log BAF (upper trophic) = 7.126 (BAF = 1.336e+007 L/kg wet-wt)
Conclusions:
Using the regression-based methods of the BCFBAF v.3.02 program (EPI SuiteTM v4.11) for constituents, the BCF values were predicted to range from 3.16 to 56.2 L/kg ww. The test substance is expected to have a low bioaccumulation potential.
Executive summary:

The bioconcentration factor (BCF) value of test substance,Tall oil, potassium salt was predicted using regression-based BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). Considering that the test substance is a UVCB containing only ionic constituents, the BCF values were predicted using regression-based method and using SMILES codes as the input parameter. The BCF values for the constituents ranged from 3.16 to 56.2 L/kg ww (log BCF: 0.50 to 1.75), indicating a low bioaccumulation potential. On comparing with domain descriptors, all constituents were found to meet the MW, log Kow domain criteria as defined in the BCFBAF user guide of EPISuite. Overall, considering the individual BCF predictions for the constituents, the test substance is expected to have a low bioaccumulation potential.

Description of key information

Key value for chemical safety assessment

BCF (aquatic species):
56.2 L/kg ww

Additional information

The bioconcentration factor (BCF) value of test substance,Tall oil, potassium salt was predicted using regression-based BAF-BCF models of BCFBAF v3.02 program (EPI SuiteTMv4.11). Considering that the test substance is a UVCB containing only ionic constituents, the BCF values were predicted using regression-based method and using SMILES codes as the input parameter. The BCF values for the constituents ranged from 3.16 to 56.2 L/kg ww (log BCF: 0.50 to 1.75), indicating a low bioaccumulation potential. On comparing with domain descriptors, all constituents were found to meet the MW, log Kow domain criteria as defined in the BCFBAF user guide of EPISuite. Overall, considering the individual BCF predictions for the constituents, the test substance is expected to have a low bioaccumulation potential.