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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species, other
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
QSAR prediction from a well-known and acknowledged tool. See below under ‘attached background material section’ for QMRF and QPRFincludig domain evaluation.
Reason / purpose for cross-reference:
reference to other study
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 ‘Squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ is a UVCB constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations for both non-ionic and ionic constituents as well as the Arnot-Gobas BAF-BCF methodology for the non-ionic constituents (only) were used for the BCF predictions.
Details on estimation of bioconcentration:
Since the test substance is a UVCB constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations for both non-ionic and ionic constituents as well as the Arnot-Gobas BAF-BCF methodology for the non-ionic constituents (only) were used for the BCF predictions.
Key result
Type:
other: BCF - regression-based equation for non-ionic constituents
Value:
ca. 3.16 - ca. 2 030 other: L/kg wet-wt
Basis:
whole body w.w.
Remarks on result:
other: Corresponding Log BCF: 0.50 to 3.31
Key result
Type:
other: BCF- regression-based equation for ionic constituents
Value:
ca. 18.1 - ca. 671 other: L/kg ww
Basis:
whole body w.w.
Remarks on result:
other: Corresponding Log BCF: 1.26 to 2.83
Key result
Type:
other: BCF - Arnot-Gobas BAF-BCF method for non-ionic constituents
Value:
ca. 0.893 - ca. 681.8 other: L/Kg wet wt)
Basis:
whole body w.w.
Remarks on result:
other: Corresponding Log BCF: -0.05 to 2.83

Results:

Table 1: BCF predictions - regression based equation

Category name of constituents

Constituent name*

BCF (regression based)

Log BCF (regression based)

Results - Domain evaluation (Regression-based equation)

Glycerides, vegetable-oil

Trioctanoin

281

2.45

 ID - MW and Log Kow

Tristearin

3.16

0.50

 ID - MW, OD - Log Kow

Triolein

3.16

0.50

 ID - MW, OD - Log Kow

Glycerides, vegetable-oil, mono- and di-

Glycerol 1,3-dilaurate

288

2.46

 ID - MW and Log Kow

Glycerol monolaurate

123

2.09

 ID - MW and Log Kow

Fatty acids, vegetable-oil

Lauric acid

249

2.40

 NA (Experimental value)

Fatty acids, vegetable-oil, Me esters

Methyl caprylate

72

1.86

 ID - MW and Log Kow

Methyl stearate

735

2.87

 ID - MW and Log Kow

Methyl oleate

2030

3.31

 ID - MW and Log Kow

Squalene

Squalene

4.31

0.63

 ID - MW, OD - Log Kow

Vitamin E

alpha-tocopherol

18.1

1.26

 ID - MW, OD - Log Kow

Plant sterols and plant sterol esters (which will hydrolyse to plan sterols)

beta-sitosterol (as sterol)

671

2.83

 ID - MW and Log Kow

beta-sitosterol (as sterol ester)

671

2.83

 ID - MW and Log Kow

Long chain hydrocarbons (C27 and C33 or C34)

2,6,10,15,19,23hexamethyltetracosane

3.16

0.50

 ID - MW, OD - Log Kow

Heptane

Heptane

552

2.74

 ID - MW and Log Kow

Table 2: BCF predictions - Arnot-Gobas methodology

Category name of constituents

Constituent name*

BCF (Arnot-Gobas methodology based)

Log BCF (Arnot-Gobas methodology based)

Results - Domain evaluation (Arnot-Gobas methodology)

Glycerides, vegetable-oil

Trioctanoin

0.9996

0.00

 ID - MW and Log Kow

Tristearin

0.893

-0.05

 ID - MW, OD - Log Kow

Triolein

0.893

-0.05

 ID - MW, OD - Log Kow

Glycerides, vegetable-oil, mono- and di-

Glycerol 1,3-dilaurate

#

#

#

Glycerol monolaurate

#

#

#

Fatty acids, vegetable-oil

Lauric acid

#

#

#

Fatty acids, vegetable-oil, Me esters

Methyl caprylate

34.47

1.54

 ID - MW and Log Kow

Methyl stearate

23.29

1.37

 ID - MW and Log Kow

Methyl oleate

117.8

2.07

 ID - MW and Log Kow

Squalene

Squalene

0.899

-0.05

 ID - MW, OD - Log Kow

Vitamin E

alpha-tocopherol

#

#

#

Plant sterols and plant sterol esters (which will hydrolyse to plant sterols)

beta-sitosterol (as sterol)

#

#

#

beta-sitosterol (as sterol ester)

#

#

#

Long chain hydrocarbons (C27 and C33 or C34)

2,6,10,15,19,23hexamethyltetracosane

0.8945

-0.05

 ID - MW, OD - Log Kow

Heptane

Heptane

681.8

2.83

 ID - MW and Log Kow

ID: in domain, OD – out domain, MW – molecular weight, Log Kow – partition coefficient, NA–Not applicable

* Representative structures for each category of constituents has been considered for the QSAR modelling

# No predictions using Arnot-Gobas methodology was made for the ionic constituents.

BCF (Bioconcentration Factor)
SMILES : CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC    
CHEM  :     
MOL FOR: C27 H50 O6  Domain evaluation MW (Training set)
MOL WT : 470.70 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.45 (BCF = 281 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 0.0857 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.00 (BAF = 1 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 9.20     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 9.20 ID 11.26
     
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 = 2.448 (BCF = 280.6 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.1024    
 Frag | 3 | Ester  [-C(=O)-O-C]                     | -0.7605 | -2.2816    
 Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353    
 Frag | 20 | -CH2- [linear]                          | 0.0242 | 0.4837    
 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912    
 L Kow| * | Log Kow =  9.20 (KowWin estimate)       | 0.3073 | 2.8284    
 MolWt| * | Molecular Weight Parameter               |        | -1.2070    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -1.0671    
  RESULT  |           Bio Half-Life (days)           |        | 0.08569    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 8.089 /day (10 gram fish)     
 kM (Rate Constant): 4.549 /day (100 gram fish)     
 kM (Rate Constant): 2.558 /day (1 kg fish)     
 kM (Rate Constant): 1.438 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.000 (BCF = 0.9996 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.001 (BAF = 1.001 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.033 (BCF = 1.078 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.150 (BAF = 1.412 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.042 (BCF = 1.102 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.814 (BAF = 6.521 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.680 (BCF = 478.2 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 6.374 (BAF = 2.367e+006 L/kg wet-wt)    
     
     
     
SMILES : O=C(CCCCCCCCCCCCCCCCC)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC    
        CCCCC    
CHEM  :     
MOL FOR: C57 H110 O6  Domain evaluation MW (Training set)
MOL WT : 891.51 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 1.28e+003 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 23.94     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 23.94 OD 11.26
     
Equation Used to Make BCF estimate:    
  Log BCF = -0.49 log Kow + 7.554 + Correction    
     
     Correction(s):                   Value    
      No Applicable Correction Factors    
      Minimum Log BCF of 0.50 applied when Log Kow > 7    
     
  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 | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.1024    
 Frag | 3 | Ester  [-C(=O)-O-C]                     | -0.7605 | -2.2816    
 Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353    
 Frag | 50 | -CH2- [linear]                          | 0.0242 | 1.2094    
 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912    
 L Kow| * | Log Kow = 23.94 (KowWin estimate)       | 0.3073 | 7.3565    
 MolWt| * | Molecular Weight Parameter               |        | -2.2861    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 3.1075    
  RESULT  |           Bio Half-Life (days)           |        |   1281    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.0005411 /day (10 gram fish)     
 kM (Rate Constant): 0.0003043 /day (100 gram fish)     
 kM (Rate Constant): 0.0001711 /day (1 kg fish)     
 kM (Rate Constant): 9.623e-005 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = -0.031 (BCF = 0.9315 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = -0.031 (BAF = 0.9315 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9402 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)    
     
     
SMILES : O=C(OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=C    
        CCCCCCCC    
CHEM  :     
MOL FOR: C57 H104 O6  Domain evaluation MW (Training set)
MOL WT : 885.46 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 2.36e+003 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 23.29     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 23.29 OD 11.26
     
Equation Used to Make BCF estimate:    
  Log BCF = -0.49 log Kow + 7.554 + Correction    
     
     Correction(s):                   Value    
      No Applicable Correction Factors    
      Minimum Log BCF of 0.50 applied when Log Kow > 7    
     
  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 | 3 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.1024    
 Frag | 3 | Ester  [-C(=O)-O-C]                     | -0.7605 | -2.2816    
 Frag | 3 | Methyl [-CH3]                           | 0.2451 | 0.7353    
 Frag | 44 | -CH2- [linear]                          | 0.0242 | 1.0642    
 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912    
 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.5931    
 Frag | 6 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 L Kow| * | Log Kow = 23.29 (KowWin estimate)       | 0.3073 | 7.1582    
 MolWt| * | Molecular Weight Parameter               |        | -2.2706    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 3.3727    
  RESULT  |           Bio Half-Life (days)           |        |   2359    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.0002938 /day (10 gram fish)     
 kM (Rate Constant): 0.0001652 /day (100 gram fish)     
 kM (Rate Constant): 9.291e-005 /day (1 kg fish)     
 kM (Rate Constant): 5.225e-005 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = -0.031 (BCF = 0.9315 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = -0.031 (BAF = 0.9315 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9402 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)    
     
     
SMILES : CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC    
CHEM  :     
MOL FOR: C27 H52 O5  Domain evaluation MW (Training set)
MOL WT : 456.71 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.46 (BCF = 288 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 0.269 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.11 (BAF = 1.3 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 9.18     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 9.18 ID 11.26
     
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 = 2.459 (BCF = 288.1 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682    
 Frag | 1 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.0616    
 Frag | 2 | Ester  [-C(=O)-O-C]                     | -0.7605 | -1.5211    
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 Frag | 22 | -CH2- [linear]                          | 0.0242 | 0.5321    
 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912    
 L Kow| * | Log Kow =  9.18 (KowWin estimate)       | 0.3073 | 2.8213    
 MolWt| * | Molecular Weight Parameter               |        | -1.1712    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -0.5702    
  RESULT  |           Bio Half-Life (days)           |        |  0.269    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 2.577 /day (10 gram fish)     
 kM (Rate Constant): 1.449 /day (100 gram fish)     
 kM (Rate Constant): 0.8148 /day (1 kg fish)     
 kM (Rate Constant): 0.4582 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 0.095 (BCF = 1.246 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.114 (BAF = 1.301 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.151 (BCF = 1.416 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.687 (BAF = 4.865 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.169 (BCF = 1.475 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.520 (BAF = 33.12 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.700 (BCF = 501.6 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 6.394 (BAF = 2.48e+006 L/kg wet-wt)    
     
     
     
SMILES : CCCCCCCCCCCC(=O)OCC(O)CO    
CHEM  :     
MOL FOR: C15 H30 O4  Domain evaluation MW (Training set)
MOL WT : 274.40 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.09 (BCF = 123 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 0.0241 (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) : 3.67     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 3.67 ID 11.26
     
Equation Used to Make BCF estimate:    
  Log BCF = 0.6598 log Kow - 0.333 + Correction    
     
     Correction(s):                   Value    
      No Applicable Correction Factors    
     
  Estimated Log BCF = 2.088 (BCF = 122.5 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 | 2 | Aliphatic alcohol [-OH]                 | -0.0616 | -0.1231    
 Frag | 1 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605    
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 12 | -CH2- [linear]                          | 0.0242 | 0.2902    
 Frag | 1 | -CH-  [linear]                          | -0.1912 | -0.1912    
 L Kow| * | Log Kow =  3.67 (KowWin estimate)       | 0.3073 | 1.1278    
 MolWt| * | Molecular Weight Parameter               |        | -0.7037    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -1.6183    
  RESULT  |           Bio Half-Life (days)           |        | 0.02408    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 28.78 /day (10 gram fish)     
 kM (Rate Constant): 16.19 /day (100 gram fish)     
 kM (Rate Constant): 9.102 /day (1 kg fish)     
 kM (Rate Constant): 5.118 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.032 (BCF = 10.77 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.032 (BAF = 10.77 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.152 (BCF = 14.21 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.152 (BAF = 14.21 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.188 (BCF = 15.42 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.189 (BAF = 15.45 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.693 (BCF = 492.7 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.898 (BAF = 790.9 L/kg wet-wt)    
     
     
SMILES : CCCCCCCCCCCC(=O)O    
CHEM  :     
MOL FOR: C12 H24 O2  Domain evaluation MW (Training set)
MOL WT : 200.32 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 1.84 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 2.81 (BAF = 649 L/kg wet-wt)    
     
Experimental BCF-kM Database Structure Match:    
--------------------------------------------    
 Name     : Dodecanoic acid, Sodium salt    
 CAS Num  : 000629-25-4    
 Log BCF  : 2.3962 (BCF = 249 L/kg wet-wt)    
 BCF Data : BCF Ionic Training Set    
 Log Bio HL: ---    
 Bio Data : ---    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 5.00     
Log Kow (experimental): 4.60 Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 4.60 ID 11.26
     
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 | 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    
 L Kow| * | Log Kow =  4.60 (experimental  )       | 0.3073 | 1.4138    
 MolWt| * | Molecular Weight Parameter               |        | -0.5137    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.2644    
  RESULT  |           Bio Half-Life (days)           |        |  1.838    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.3771 /day (10 gram fish)     
 kM (Rate Constant): 0.212 /day (100 gram fish)     
 kM (Rate Constant): 0.1192 /day (1 kg fish)     
 kM (Rate Constant): 0.06705 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 2.809 (BCF = 644.8 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.812 (BAF = 649.3 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.879 (BCF = 756.3 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 2.899 (BAF = 792.8 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.891 (BCF = 777.4 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 2.953 (BAF = 897.3 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.572 (BCF = 3734 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 4.355 (BAF = 2.265e+004 L/kg wet-wt)    
     
     
SMILES : CCCCCCCC(=O)OC    
CHEM  :     
MOL FOR: C9 H18 O2  Domain evaluation MW (Training set)
MOL WT : 158.24 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 1.86 (BCF = 72 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 0.0969 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.54 (BAF = 34.5 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 3.32     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 3.32 ID 11.26
     
Equation Used to Make BCF estimate:    
  Log BCF = 0.6598 log Kow - 0.333 + Correction    
     
     Correction(s):                   Value    
      No Applicable Correction Factors    
     
  Estimated Log BCF = 1.857 (BCF = 72 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 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605    
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 Frag | 6 | -CH2- [linear]                          | 0.0242 | 0.1451    
 L Kow| * | Log Kow =  3.32 (KowWin estimate)       | 0.3073 | 1.0203    
 MolWt| * | Molecular Weight Parameter               |        | -0.4058    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -1.0136    
  RESULT  |           Bio Half-Life (days)           |        | 0.09691    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 7.153 /day (10 gram fish)     
 kM (Rate Constant): 4.022 /day (100 gram fish)     
 kM (Rate Constant): 2.262 /day (1 kg fish)     
 kM (Rate Constant): 1.272 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.537 (BCF = 34.47 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.537 (BAF = 34.47 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.605 (BCF = 40.29 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.605 (BAF = 40.29 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.617 (BCF = 41.4 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.618 (BAF = 41.48 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.348 (BCF = 222.6 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.454 (BAF = 284.2 L/kg wet-wt)    
     
     
SMILES : CCCCCCCCCCCCCCCCCC(=O)OC    
CHEM  :     
MOL FOR: C19 H38 O2  Domain evaluation MW (Training set)
MOL WT : 298.51 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.87 (BCF = 735 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 2.6 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 2.45 (BAF = 281 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 8.23     
Log Kow (experimental): 8.35 Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 8.35 ID 11.26
     
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 = 2.866 (BCF = 734.5 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 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605    
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 Frag | 16 | -CH2- [linear]                          | 0.0242 | 0.3870    
 L Kow| * | Log Kow =  8.35 (experimental  )       | 0.3073 | 2.5663    
 MolWt| * | Molecular Weight Parameter               |        | -0.7655    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.4145    
  RESULT  |           Bio Half-Life (days)           |        |  2.597    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.2669 /day (10 gram fish)     
 kM (Rate Constant): 0.1501 /day (100 gram fish)     
 kM (Rate Constant): 0.08439 /day (1 kg fish)     
 kM (Rate Constant): 0.04745 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.367 (BCF = 23.29 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.449 (BAF = 280.9 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.502 (BCF = 31.74 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 3.255 (BAF = 1797 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.543 (BCF = 34.92 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 3.723 (BAF = 5286 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.338 (BCF = 2178 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 6.973 (BAF = 9.391e+006 L/kg wet-wt)    
     
SMILES : CCCCCCCCC=CCCCCCCCC(=O)OC    
CHEM  :     
MOL FOR: C19 H36 O2  Domain evaluation MW (Training set)
MOL WT : 296.50 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 3.31 (BCF = 2.03e+003 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 1.96 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 2.70 (BAF = 501 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 8.02     
Log Kow (experimental): 7.45 Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 7.45 ID 11.26
     
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 = 3.307 (BCF = 2028 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 | Ester  [-C(=O)-O-C]                     | -0.7605 | -0.7605    
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 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 =  7.45 (experimental  )       | 0.3073 | 2.2897    
 MolWt| * | Molecular Weight Parameter               |        | -0.7603    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.2924    
  RESULT  |           Bio Half-Life (days)           |        |  1.961    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.3535 /day (10 gram fish)     
 kM (Rate Constant): 0.1988 /day (100 gram fish)     
 kM (Rate Constant): 0.1118 /day (1 kg fish)     
 kM (Rate Constant): 0.06286 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 2.071 (BCF = 117.8 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.700 (BAF = 500.6 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.209 (BCF = 161.9 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 3.555 (BAF = 3593 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.252 (BCF = 178.5 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 4.076 (BAF = 1.19e+004 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.836 (BCF = 6858 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 7.159 (BAF = 1.441e+007 L/kg wet-wt)    
     
     
SMILES : CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C    
CHEM  :     
MOL FOR: C30 H50  Domain evaluation MW (Training set)
MOL WT : 410.73 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.63 (BCF = 4.31 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 3.51e+004 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.52 (BAF = 33.1 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 14.12     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 14.12 OD 11.26
     
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 = 0.634 (BCF = 4.309 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 8 | Methyl [-CH3]                           | 0.2451 | 1.9608    
 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 = 14.12 (KowWin estimate)       | 0.3073 | 4.3402    
 MolWt| * | Molecular Weight Parameter               |        | -1.0533    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 4.5456    
  RESULT  |           Bio Half-Life (days)           |        |3.513e+004    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 1.973e-005 /day (10 gram fish)     
 kM (Rate Constant): 1.11e-005 /day (100 gram fish)     
 kM (Rate Constant): 6.24e-006 /day (1 kg fish)     
 kM (Rate Constant): 3.509e-006 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.046 (BCF = 0.8994 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.520 (BAF = 33.11 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = -0.026 (BCF = 0.9412 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.172 (BAF = 14.85 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = -0.022 (BCF = 0.9512 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.911 (BAF = 8.156 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = -0.046 (BCF = 0.8994 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.526 (BAF = 33.59 L/kg wet-wt)    
     
     
SMILES : Oc1cc2c(c(c1C)C)OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2    
CHEM  :     
MOL FOR: C28 H48 O2  Domain evaluation MW (Training set)
MOL WT : 416.69 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 1.26 (BCF = 18.1 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 28.4 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.95 (BAF = 89 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 11.63     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 11.63 OD 11.26
     
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 = 1.258 (BCF = 18.12 L/kg wet-wt)    
     
===========================================================    
Whole Body Primary Biotransformation Rate Estimate for Fish:    
===========================================================    
------+-----+--------------------------------------------+---------+---------    
 TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE      
------+-----+--------------------------------------------+---------+---------    
 Frag | 1 | Aromatic alcohol [-OH]                  | -0.4727 | -0.4727    
 Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.2984    
 Frag | 1 | Aromatic ether [-O-aromatic carbon]     | -0.0694 | -0.0694    
 Frag | 3 | Alkyl substituent on aromatic ring       | 0.1781 | 0.5342    
 Frag | 2 | Aromatic-CH3                             | -0.0872 | -0.1743    
 Frag | 1 | Aromatic-CH2                             | -0.3365 | -0.3365    
 Frag | 1 | Aromatic-H                               | 0.2664 | 0.2664    
 Frag | 5 | Methyl [-CH3]                           | 0.2451 | 1.2255    
 Frag | 9 | -CH2- [linear]                          | 0.0242 | 0.2177    
 Frag | 3 | -CH-  [linear]                          | -0.1912 | -0.5737    
 Frag | 1 | -CH2- [cyclic]                          | 0.0963 | 0.0963    
 Frag | 1 | Number of fused acyclic rings            | 0.6477 | 0.6477    
 Frag | 1 | Number of fused 6-carbon aromatic rings  | -0.5779 | -0.5779    
 L Kow| * | Log Kow = 11.63 (KowWin estimate)       | 0.3073 | 3.5748    
 MolWt| * | Molecular Weight Parameter               |        | -1.0685    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.4540    
  RESULT  |           Bio Half-Life (days)           |        |  28.44    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.02437 /day (10 gram fish)     
 kM (Rate Constant): 0.0137 /day (100 gram fish)     
 kM (Rate Constant): 0.007707 /day (1 kg fish)     
 kM (Rate Constant): 0.004334 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 0.007 (BCF = 1.017 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.949 (BAF = 89 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 0.043 (BCF = 1.103 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.942 (BAF = 87.51 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 0.053 (BCF = 1.13 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.939 (BAF = 86.85 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 0.459 (BCF = 2.881 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 4.004 (BAF = 1.01e+004 L/kg wet-wt)    
     
     
SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4    
CHEM  :     
MOL FOR: C29 H50 O1  Domain evaluation MW (Training set)
MOL WT : 414.72 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.83 (BCF = 671 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 295 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 5.46 (BAF = 2.87e+005 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 9.65     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 9.65 ID 11.26
     
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 = 2.827 (BCF = 671.2 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 | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969    
 Frag | 6 | Methyl [-CH3]                           | 0.2451 | 1.4706    
 Frag | 3 | -CH2- [linear]                          | 0.0242 | 0.0726    
 Frag | 3 | -CH-  [linear]                          | -0.1912 | -0.5737    
 Frag | 8 | -CH2- [cyclic]                          | 0.0963 | 0.7700    
 Frag | 5 | -CH - [cyclic]                          | 0.0126 | 0.0630    
 Frag | 1 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.0988    
 Frag | 1 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 Frag | 4 | Number of fused acyclic rings            | 0.6477 | 2.5907    
 Frag | 1 | Four or more fused cyclic rings          | -1.7279 | -1.7279    
 Frag | 2 | Polycyclic -CH3 (4 fused rings or more)  | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  9.65 (KowWin estimate)       | 0.3073 | 2.9650    
 MolWt| * | Molecular Weight Parameter               |        | -1.0635    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 2.4702    
  RESULT  |           Bio Half-Life (days)           |        |  295.3    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.002347 /day (10 gram fish)     
 kM (Rate Constant): 0.00132 /day (100 gram fish)     
 kM (Rate Constant): 0.0007423 /day (1 kg fish)     
 kM (Rate Constant): 0.0004174 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.891 (BCF = 77.82 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 5.458 (BAF = 2.873e+005 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.047 (BCF = 111.4 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 5.126 (BAF = 1.336e+005 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.095 (BCF = 124.3 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 4.882 (BAF = 7.614e+004 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.266 (BCF = 184.7 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 5.967 (BAF = 9.261e+005 L/kg wet-wt)    
     
     
SMILES : OC(CC(=CCC1C(CC2)C3(C2C(CCC(C(C)C)CC)C)C)C4(C)C1CC3)CC4    
CHEM  :     
MOL FOR: C29 H50 O1  Domain evaluation MW (Training set)
MOL WT : 414.72 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.83 (BCF = 671 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 295 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 5.46 (BAF = 2.87e+005 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 9.65     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 9.65 ID 11.26
     
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 = 2.827 (BCF = 671.2 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 | 2 | Carbon with 4 single bonds & no hydrogens | -0.2984 | -0.5969    
 Frag | 6 | Methyl [-CH3]                           | 0.2451 | 1.4706    
 Frag | 3 | -CH2- [linear]                          | 0.0242 | 0.0726    
 Frag | 3 | -CH-  [linear]                          | -0.1912 | -0.5737    
 Frag | 8 | -CH2- [cyclic]                          | 0.0963 | 0.7700    
 Frag | 5 | -CH - [cyclic]                          | 0.0126 | 0.0630    
 Frag | 1 | -C=CH [alkenyl hydrogen]                | 0.0988 | 0.0988    
 Frag | 1 | -C=CH [alkenyl hydrogen]                | 0.0000 | 0.0000    
 Frag | 4 | Number of fused acyclic rings            | 0.6477 | 2.5907    
 Frag | 1 | Four or more fused cyclic rings          | -1.7279 | -1.7279    
 Frag | 2 | Polycyclic -CH3 (4 fused rings or more)  | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  9.65 (KowWin estimate)       | 0.3073 | 2.9650    
 MolWt| * | Molecular Weight Parameter               |        | -1.0635    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 2.4702    
  RESULT  |           Bio Half-Life (days)           |        |  295.3    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.002347 /day (10 gram fish)     
 kM (Rate Constant): 0.00132 /day (100 gram fish)     
 kM (Rate Constant): 0.0007423 /day (1 kg fish)     
 kM (Rate Constant): 0.0004174 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.891 (BCF = 77.82 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 5.458 (BAF = 2.873e+005 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.047 (BCF = 111.4 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 5.126 (BAF = 1.336e+005 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.095 (BCF = 124.3 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 4.882 (BAF = 7.614e+004 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.266 (BCF = 184.7 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 5.967 (BAF = 9.261e+005 L/kg wet-wt)    
     
     
SMILES : CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C    
CHEM  :     
MOL FOR: C30 H62  Domain evaluation MW (Training set)
MOL WT : 422.83 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 1.19e+003 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.89 (BAF = 7.74 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 14.63     
Log Kow (experimental): not available from database Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 14.63 OD 11.26
     
Equation Used to Make BCF estimate:    
  Log BCF = -0.49 log Kow + 7.554 + Correction    
     
     Correction(s):                   Value    
      No Applicable Correction Factors    
      Minimum Log BCF of 0.50 applied when Log Kow > 7    
     
  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 | 8 | Methyl [-CH3]                           | 0.2451 | 1.9608    
 Frag | 16 | -CH2- [linear]                          | 0.0242 | 0.3870    
 Frag | 6 | -CH-  [linear]                          | -0.1912 | -1.1474    
 L Kow| * | Log Kow = 14.63 (KowWin estimate)       | 0.3073 | 4.4975    
 MolWt| * | Molecular Weight Parameter               |        | -1.0843    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 3.0766    
  RESULT  |           Bio Half-Life (days)           |        |   1193    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.0005811 /day (10 gram fish)     
 kM (Rate Constant): 0.0003268 /day (100 gram fish)     
 kM (Rate Constant): 0.0001838 /day (1 kg fish)     
 kM (Rate Constant): 0.0001033 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.8945 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.889 (BAF = 7.742 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = -0.030 (BCF = 0.9337 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.592 (BAF = 3.909 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = -0.026 (BCF = 0.9426 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.401 (BAF = 2.516 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = -0.048 (BCF = 0.895 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.040 (BAF = 10.95 L/kg wet-wt)    
     
SMILES : CCCCCCC    
CHEM  :     
MOL FOR: C7 H16  Domain evaluation MW (Training set)
MOL WT : 100.21 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.74 (BCF = 552 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 1.92 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 2.84 (BAF = 688 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
=============================    
Log Kow (estimated) : 3.78     
Log Kow (experimental): 4.66 Domain evaluation log Kow
(Training set)
Log Kow used by BCF estimates: 4.66 ID 11.26
     
Equation Used to Make BCF estimate:    
  Log BCF = 0.6598 log Kow - 0.333 + Correction    
     
     Correction(s):                   Value    
      No Applicable Correction Factors    
     
  Estimated Log BCF = 2.742 (BCF = 551.7 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 | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 Frag | 5 | -CH2- [linear]                          | 0.0242 | 0.1209    
 Frag | 1 | N-Alkane (linear) ... < C22              | 0.0000 | 0.0000    
 L Kow| * | Log Kow =  4.66 (experimental  )       | 0.3073 | 1.4322    
 MolWt| * | Molecular Weight Parameter               |        | -0.2570    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.2835    
  RESULT  |           Bio Half-Life (days)           |        |  1.921    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.3609 /day (10 gram fish)     
 kM (Rate Constant): 0.2029 /day (100 gram fish)     
 kM (Rate Constant): 0.1141 /day (1 kg fish)     
 kM (Rate Constant): 0.06418 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 2.834 (BCF = 681.8 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.837 (BAF = 687.7 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.908 (BCF = 809.2 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 2.932 (BAF = 856 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.922 (BCF = 835.6 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 2.994 (BAF = 986.7 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.624 (BCF = 4209 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 4.458 (BAF = 2.868e+004 L/kg wet-wt)    
     
Validity criteria fulfilled:
not applicable
Conclusions:
Using the regression and/or Arnot-Gobas BAF-BCF-based equations from BCFBAF v.3.02 program of EPI SuiteTM, the predicted BCF values for the individual constituents of the test substance ranged from 0.893 to 681.8 L/kg ww; indicating an overall low bioaccumulation potential.
Executive summary:

The bioconcentration factor (BCF) value for the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ was estimated using the regression-based and/or Arnot-Gobas BAF-BCF methodology of the BCFBAF v3.01 program (EPI SuiteTMv4.11). Since the test substance is a UVCB, constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations for both non-ionic and ionic constituents as well as the Arnot-Gobas BAF-BCF methodology for the non-ionic constituents (only) were used for the BCF predictions. Using the regression-based equations, the BCF values for the non-ionic and ionic constituents were predicted to range from 3.16 to 2030 L/kg ww and 18.1 to 671 L/kg ww respectively. While using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for the non-ionic constituents was predicted to range from 0.893 to 681.8 L/kg ww (US EPA, 2019). Therefore, considering that the BCF predictions from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF value for the non-ionic constituents has been taken into consideration from this model. Therefore, the BCF value for the overall test substance is predicted to range from 0.893 to 681.8 L/kg ww, indicating a low bioaccumulation potential. On comparing with domain descriptors, all constituents were found to meet the MW domain criteria, however one constituent for structural fragment and 5 out 15 constituents, did not meet the log Kow descriptor criteria as defined in the BCFBAF user guide of EPISuite. Therefore, overall, the BCF prediction for the test substance using BCFBAF model of EPI SuiteTMis considered to be reliable with moderate confidence. Further, given the very low water solubility and intermediate use of the test substance, no direct or indirect exposure of the test substance to the environment is expected, hence no concern due to any potential bioaccumulation is expected.   

Endpoint:
bioaccumulation in aquatic species: fish
Data waiving:
study scientifically not necessary / other information available
Justification for data waiving:
other:
Reason / purpose for cross-reference:
data waiving: supporting information
Reason / purpose for cross-reference:
data waiving: supporting information

Description of key information

Using the regression and/or Arnot-Gobas BAF-BCF-based equations from BCFBAF v.3.02 program of EPI SuiteTM, the predicted BCF values for the individual constituents of the test substance ranged from 0.893 to 681.8 L/kg ww; indicating an overall low bioaccumulation potential. Further, given the very low water solubility and intermediate use of the test substance, no direct or indirect exposure of the test substance to the environment is expected, hence no concern due to any potential bioaccumulation is expected.

Key value for chemical safety assessment

BCF (aquatic species):
681.8 L/kg ww

Additional information

The bioconcentration factor (BCF) value for the test substance ‘squalene-rich fraction obtained from vegetable oil deodorizer distillate by transesterification, crystallisation and vacuum distillation’ was estimated using the regression-based and/or Arnot-Gobas BAF-BCF methodology of the BCFBAF v3.01 program (EPI SuiteTM v4.11). Since the test substance is a UVCB, constituting of 2-6% Glycerides, vegetable-oil, mono- and di-, 5-8% fatty acids, vegetable-oil; 9-15% fatty acids, vegetable-oil, Me esters; 15-55% squalene, 5-8% tocopherols, 12-20% plant sterols as well as plant sterol esters (which will hydrolyse to plant sterols) and 10-15% long chain hydrocarbons (C27 and C33 or C34), the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations for both non-ionic and ionic constituents as well as the Arnot-Gobas BAF-BCF methodology for the non-ionic constituents (only) were used for the BCF predictions. Using the regression-based equations, the BCF values for the non-ionic and ionic constituents were predicted to range from 3.16 to 2030 L/kg ww and 18.1 to 671 L/kg ww respectively. While using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for the non-ionic constituents was predicted to range from 0.893 to 681.8 L/kg ww (US EPA, 2019). Therefore, considering that the BCF predictions for the non-ionic constituents from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF value from this model has been taken into consideration. Therefore, the BCF value for the overall test substance is predicted to range from 0.893 to 681.8 L/kg ww, indicating a low bioaccumulation potential. On comparing for domain criteria, all constituents were found to meet the MW domain criteria, however one constituent for structural fragment and 5 out 15 constituents, did not meet the criteria as defined in the BCFBAF user guide of EPISuite. Therefore, Overall, the BCF prediction for the test substance using BCFBAF model of EPI SuiteTM can be considered to be reliable with moderate confidence.

Further, given the very low water solubility and intermediate use of the test substance, no direct or indirect exposure of the test substance to the environment is expected, hence no concern due to any potential bioaccumulation is expected.