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Environmental fate & pathways

Bioaccumulation: aquatic / sediment

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Reference
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 ‘Mono- and di- C16-18 PSE and C16-18 AE10 PSE’ is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions.
Details on estimation of bioconcentration:
Since the test substance is a UVCB, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions.
Key result
Type:
other: BCF - regression-based equation
Value:
ca. 3.16 - ca. 1 650 other: L/kg wet-wt
Basis:
whole body w.w.
Remarks on result:
other: Corresponding Log BCF: 0.50 to 3.22
Remarks:
weighted average BCF value of 552.25 L/kg wet-wt
Key result
Type:
other: BCF - Arnot-Gobas BAF-BCF method
Value:
ca. 0.893 - ca. 590.5 other: L/Kg wet wt)
Basis:
whole body w.w.
Remarks on result:
other: Corresponding Log BCF: -0.05 to 2.77
Remarks:
weighted average BCF value of 124.11 L/kg wet-wt

Results:

Table 1: BCF predictions - regression based equation

Chemical names

SMILES

BCF (regression based)

Log BCF (regression based)

BCF (regression based) * Xi

Log BCF (regression based) * Xi

Domain evaluation (regression based)

hexadecyl dihydrogen phosphate

CCCCCCCCCCCCCCCCOP(O)(O)=O

481

2.68

66.13

0.37

 ID - MW and Log Kow

octadecyl dihydrogen phosphate

CCCCCCCCCCCCCCCCCCOP(O)(O)=O

1650

3.22

417.37

0.81

 ID - MW and Log Kow

hexadecyl-10 dihydrogen ethoxylated phosphate

CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O

176

2.25

14.63

0.19

 ID - MW and Log Kow

Octadecyl-10 dihydrogen ethoxylated phosphate

CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O

33.1

1.52

1.57

0.07

 ID - MW and Log Kow

dihexadecyl hydrogen phosphate

CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC

3.162

0.50

0.24

0.04

 ID - MW, OD - Log Kow

bis(octadecyloxy)phosphinic acid

CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC

3.162

0.50

0.43

0.07

 ID - MW, OD - Log Kow

(octadecyloxy)(3,6,9,12,15pentaoxahentriacontan
31
yloxy)phosphinic acid

CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC

3.16

0.50

0.37

0.06

 ID - MW, OD - Log Kow

di-Ceteareth-10 hydrogen phosphate (diester)

CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC

4.96

0.70

0.14

0.02

OD - MW and Log Kow

hexadecan-1-ol

CCCCCCCCCCCCCCCCO

544.4

2.74

7.56

0.04

 ID - MW and Log Kow

octadecan-1-ol

CCCCCCCCCCCCCCCCCCO

1501

3.18

31.14

0.07

 ID - MW and Log Kow

C16 ethoxylated alcohol

CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

199.4

2.30

11.47

0.13

 ID - MW and Log Kow

C18 ethoxylated alcohol

CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

37.5

1.57

1.21

0.05

 ID - MW and Log Kow

 

 

 

 

552.25

1.91

 

Table 2: BCF predictions - Arnot-Gobas methodology

Chemical names

SMILES

BCF (Arnot-Gobas methodology based)

Log BCF (Arnot-Gobas methodology based)

BCF (Arnot-Gobas methodology based)*Xi

Log BCF (Arnot-Gobas methodology based) * Xi

Domain evaluation (Arnot-Gobas methodology based)

hexadecyl dihydrogen phosphate

CCCCCCCCCCCCCCCCOP(O)(O)=O

446.50

2.65

61.38

0.36

 ID - MW and Log Kow

octadecyl dihydrogen phosphate

CCCCCCCCCCCCCCCCCCOP(O)(O)=O

162.20

2.21

41.03

0.56

 ID - MW and Log Kow

C16 10 ethoxylated 10

CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O

25.97

1.41

2.16

0.12

 ID - MW and Log Kow

C18 10 ethoxylated 10

CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O

49.40

1.69

2.35

0.08

 ID - MW and Log Kow

dihexadecyl hydrogen phosphate

CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC

0.90

-0.05

0.07

0.00

 ID - MW, OD - Log Kow

bis(octadecyloxy)phosphinic acid

CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC

0.89

-0.05

0.12

-0.01

 ID - MW, OD - Log Kow

(octadecyloxy)(3,6,9,12,15pentaoxahentriacontan
31
yloxy)phosphinic acid

CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC

0.90

-0.05

0.10

-0.01

 ID - MW, OD - Log Kow

di-Ceteareth-10 hydrogen phosphate (diester)

CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCCCCCCC

2.31

0.36

0.07

0.01

OD - MW and Log Kow

hexadecan-1-ol

CCCCCCCCCCCCCCCCO

590.50

2.77

8.20

0.04

 ID - MW and Log Kow

octadecan-1-ol

CCCCCCCCCCCCCCCCCCO

199.20

2.30

4.13

0.05

 ID - MW and Log Kow

Free ethoxylated alcohol

CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

37.68

1.58

2.17

0.09

 ID - MW and Log Kow

decaoxaoctatetracontan1

CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

72.04

1.86

2.33

0.06

 ID - MW and Log Kow

 

 

 

 

124.11

1.35

 

ID: in domain, OD – out domain, MW – molecular weight, Log Kow – partition coefficient

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

BCF
SMILES : CCCCCCCCCCCCCCCCOP(O)(O)=O    
CHEM  :     
MOL FOR: C16 H35 O4 P1  Domain evaluation MW (Training set)
MOL WT : 322.43 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.68 (BCF = 481 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 2.1 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 2.93 (BAF = 854 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 6.65  ID 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 6.65    
     
Equation Used to Make BCF estimate:    
  Log BCF = 0.6598 log Kow - 0.333 + Correction    
     
     Correction(s):                   Value    
      Alkyl chains (8+ -CH2- groups) -1.374    
     
  Estimated Log BCF = 2.682 (BCF = 481 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 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628    
 L Kow| * | Log Kow =  6.65 (KowWin estimate)       | 0.3073 | 2.0447    
 MolWt| * | Molecular Weight Parameter               |        | -0.8268    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.3228    
  RESULT  |           Bio Half-Life (days)           |        |  2.103    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.3296 /day (10 gram fish)     
 kM (Rate Constant): 0.1854 /day (100 gram fish)     
 kM (Rate Constant): 0.1042 /day (1 kg fish)     
 kM (Rate Constant): 0.05862 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 2.650 (BCF = 446.5 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 2.932 (BAF = 854.5 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.789 (BCF = 614.5 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 3.606 (BAF = 4034 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.831 (BCF = 677.5 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 4.078 (BAF = 1.196e+004 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 4.225 (BCF = 1.677e+004 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 6.936 (BAF = 8.629e+006 L/kg wet-wt)    
     
     
     
     
     
SMILES : CCCCCCCCCCCCCCCCCCOP(O)(O)=O    
CHEM  :     
MOL FOR: C18 H39 O4 P1  Domain evaluation MW (Training set)
MOL WT : 350.48 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 3.22 (BCF = 1.65e+003 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 3.99 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 3.43 (BAF = 2.7e+003 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 7.63  ID 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 7.63    
     
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 = 3.216 (BCF = 1646 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 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 17 | -CH2- [linear]                          | 0.0242 | 0.4112    
 L Kow| * | Log Kow =  7.63 (KowWin estimate)       | 0.3073 | 2.3465    
 MolWt| * | Molecular Weight Parameter               |        | -0.8988    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.6011    
  RESULT  |           Bio Half-Life (days)           |        |  3.991    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.1737 /day (10 gram fish)     
 kM (Rate Constant): 0.09766 /day (100 gram fish)     
 kM (Rate Constant): 0.05492 /day (1 kg fish)     
 kM (Rate Constant): 0.03088 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 2.210 (BCF = 162.2 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 3.431 (BAF = 2700 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.349 (BCF = 223.6 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 4.076 (BAF = 1.192e+004 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.392 (BCF = 246.7 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 4.454 (BAF = 2.845e+004 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.736 (BCF = 5447 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 7.157 (BAF = 1.437e+007 L/kg wet-wt)    
     
     
     
     
SMILES : CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O    
CHEM  :     
MOL FOR: C36 H75 O14 P1  Domain evaluation MW (Training set)
MOL WT : 762.97 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.25 (BCF = 176 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 0.0612 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.41 (BAF = 26 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 3.91  ID 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 3.91    
     
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 = 2.246 (BCF = 176.2 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 ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 35 | -CH2- [linear]                          | 0.0242 | 0.8465    
 L Kow| * | Log Kow =  3.91 (KowWin estimate)       | 0.3073 | 1.2013    
 MolWt| * | Molecular Weight Parameter               |        | -1.9565    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -1.2130    
  RESULT  |           Bio Half-Life (days)           |        | 0.06124    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 11.32 /day (10 gram fish)     
 kM (Rate Constant): 6.365 /day (100 gram fish)     
 kM (Rate Constant): 3.579 /day (1 kg fish)     
 kM (Rate Constant): 2.013 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.415 (BCF = 25.97 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.415 (BAF = 25.97 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.535 (BCF = 34.29 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.535 (BAF = 34.3 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.570 (BCF = 37.14 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.572 (BAF = 37.36 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 2.926 (BCF = 843.7 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 3.236 (BAF = 1722 L/kg wet-wt)    
     
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOP(O)(O)=O    
CHEM  :     
MOL FOR: C38 H79 O14 P1  Domain evaluation MW (Training set)
MOL WT : 791.02 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 1.52 (BCF = 33.1 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 0.116 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.69 (BAF = 49.4 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 4.89  ID 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 4.89    
     
Equation Used to Make BCF estimate:    
  Log BCF = 0.6598 log Kow - 0.333 + Correction    
     
     Correction(s):                   Value    
      Alkyl chains (8+ -CH2- groups) -1.374    
     
  Estimated Log BCF = 1.520 (BCF = 33.09 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 ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 37 | -CH2- [linear]                          | 0.0242 | 0.8949    
 L Kow| * | Log Kow =  4.89 (KowWin estimate)       | 0.3073 | 1.5032    
 MolWt| * | Molecular Weight Parameter               |        | -2.0284    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -0.9347    
  RESULT  |           Bio Half-Life (days)           |        | 0.1162    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 5.963 /day (10 gram fish)     
 kM (Rate Constant): 3.353 /day (100 gram fish)     
 kM (Rate Constant): 1.886 /day (1 kg fish)     
 kM (Rate Constant): 1.06 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.694 (BCF = 49.4 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.694 (BAF = 49.4 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.827 (BCF = 67.15 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.830 (BAF = 67.56 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.868 (BCF = 73.71 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.900 (BAF = 79.37 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.814 (BCF = 6517 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 4.851 (BAF = 7.088e+004 L/kg wet-wt)    
     
     
     
     
SMILES : CCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCC    
CHEM  :     
MOL FOR: C32 H67 O4 P1  Domain evaluation MW (Training set)
MOL WT : 546.86 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) : 468 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.22 (BAF = 16.6 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 14.08  OD 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 14.08    
     
Equation Used to Make BCF estimate:    
  Log BCF = -0.49 log Kow + 7.554 + Correction    
     
     Correction(s):                   Value    
      Phosphate ester                -0.825    
      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 | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682    
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 Frag | 30 | -CH2- [linear]                          | 0.0242 | 0.7256    
 L Kow| * | Log Kow = 14.08 (KowWin estimate)       | 0.3073 | 4.3259    
 MolWt| * | Molecular Weight Parameter               |        | -1.4023    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 2.6706    
  RESULT  |           Bio Half-Life (days)           |        |  468.4    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.00148 /day (10 gram fish)     
 kM (Rate Constant): 0.0008322 /day (100 gram fish)     
 kM (Rate Constant): 0.000468 /day (1 kg fish)     
 kM (Rate Constant): 0.0002632 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8967 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.219 (BAF = 16.56 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = -0.028 (BCF = 0.9369 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.900 (BAF = 7.944 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = -0.024 (BCF = 0.9463 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.680 (BAF = 4.792 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = -0.046 (BCF = 0.9002 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.571 (BAF = 37.27 L/kg wet-wt)    
     
     
     
     
SMILES : CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCCC    
CHEM  :     
MOL FOR: C36 H75 O4 P1  Domain evaluation MW (Training set)
MOL WT : 602.97 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) : 1.69e+003 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 0.08 (BAF = 1.19 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 16.04  OD 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 16.04    
     
Equation Used to Make BCF estimate:    
  Log BCF = -0.49 log Kow + 7.554 + Correction    
     
     Correction(s):                   Value    
      Phosphate ester                -0.825    
      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 | 2 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0682    
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 Frag | 34 | -CH2- [linear]                          | 0.0242 | 0.8224    
 L Kow| * | Log Kow = 16.04 (KowWin estimate)       | 0.3073 | 4.9297    
 MolWt| * | Molecular Weight Parameter               |        | -1.5462    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 3.2272    
  RESULT  |           Bio Half-Life (days)           |        |   1687    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.0004108 /day (10 gram fish)     
 kM (Rate Constant): 0.000231 /day (100 gram fish)     
 kM (Rate Constant): 0.0001299 /day (1 kg fish)     
 kM (Rate Constant): 7.305e-005 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8931 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.076 (BAF = 1.191 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = -0.031 (BCF = 0.9316 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.026 (BAF = 1.061 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9403 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.003 (BAF = 1.008 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.8931 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 0.110 (BAF = 1.288 L/kg wet-wt)    
     
     
     
     
     
SMILES : CCCCCCCCCCCCCCCCCCOP(O)(=O)OCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCC    
CHEM  :     
MOL FOR: C44 H91 O9 P1  Domain evaluation MW (Training set)
MOL WT : 795.18 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) : 133 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.09 (BAF = 12.4 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 13.69  OD 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 13.69    
     
Equation Used to Make BCF estimate:    
  Log BCF = -0.49 log Kow + 7.554 + Correction    
     
     Correction(s):                   Value    
      Phosphate ester                -0.825    
      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 | 1 | Linear C4 terminal chain [CCC-CH3]      | 0.0341 | 0.0341    
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 Frag | 42 | -CH2- [linear]                          | 0.0242 | 1.0159    
 L Kow| * | Log Kow = 13.69 (KowWin estimate)       | 0.3073 | 4.2061    
 MolWt| * | Molecular Weight Parameter               |        | -2.0391    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 2.1237    
  RESULT  |           Bio Half-Life (days)           |        |  132.9    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.005214 /day (10 gram fish)     
 kM (Rate Constant): 0.002932 /day (100 gram fish)     
 kM (Rate Constant): 0.001649 /day (1 kg fish)     
 kM (Rate Constant): 0.0009272 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.047 (BCF = 0.8972 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.092 (BAF = 12.36 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = -0.028 (BCF = 0.9374 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 0.843 (BAF = 6.97 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = -0.024 (BCF = 0.9467 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 0.679 (BAF = 4.777 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = -0.041 (BCF = 0.9106 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.955 (BAF = 90.14 L/kg wet-wt)    
     
     
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOP(O)(=O)OCCOCCOCCOCCOCCOCCCCCCCCCCC    
        CCCCC    
CHEM  : 
MOL FOR: C54 H111 O14 P1  Domain evaluation MW (Training set)
MOL WT : 1015.45 OD 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 0.70 (BCF = 4.96 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 25.9 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.20 (BAF = 15.8 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 12.31  OD 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 12.31    
     
Equation Used to Make BCF estimate:    
  Log BCF = -0.49 log Kow + 7.554 + Correction    
 
     Correction(s):                   Value
      Phosphate ester                -0.825
     
  Estimated Log BCF = 0.695 (BCF = 4.96 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 | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 2 | Methyl [-CH3]                           | 0.2451 | 0.4902    
 Frag | 52 | -CH2- [linear]                          | 0.0242 | 1.2577    
 L Kow| * | Log Kow = 12.31 (KowWin estimate)       | 0.3073 | 3.7845    
 MolWt| * | Molecular Weight Parameter               |        | -2.6040    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 1.4131    
  RESULT  |           Bio Half-Life (days)           |        |  25.89    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.02677 /day (10 gram fish)     
 kM (Rate Constant): 0.01506 /day (100 gram fish)     
 kM (Rate Constant): 0.008466 /day (1 kg fish)     
 kM (Rate Constant): 0.004761 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = -0.038 (BCF = 0.9166 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.198 (BAF = 15.77 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = -0.016 (BCF = 0.9641 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.215 (BAF = 16.41 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = -0.010 (BCF = 0.9762 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.227 (BAF = 16.88 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 0.116 (BCF = 1.306 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 3.323 (BAF = 2102 L/kg wet-wt)    
     
     
     
     
     
     
SMILES : CCCCCCCCCCCCCCCCO    
CHEM  :     
MOL FOR: C16 H34 O1  Domain evaluation MW (Training set)
MOL WT : 242.45 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.74 (BCF = 544 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 3.1 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 3.28 (BAF = 1.92e+003 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 6.73  ID 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 6.73    
     
Equation Used to Make BCF estimate:    
  Log BCF = 0.6598 log Kow - 0.333 + Correction    
     
     Correction(s):                   Value    
      Alkyl chains (8+ -CH2- groups) -1.374    
     
  Estimated Log BCF = 2.736 (BCF = 544.4 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 alcohol [-OH]                 | -0.0616 | -0.0616    
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 15 | -CH2- [linear]                          | 0.0242 | 0.3628    
 L Kow| * | Log Kow =  6.73 (KowWin estimate)       | 0.3073 | 2.0697    
 MolWt| * | Molecular Weight Parameter               |        | -0.6217    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.4914    
  RESULT  |           Bio Half-Life (days)           |        |    3.1    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.2236 /day (10 gram fish)     
 kM (Rate Constant): 0.1257 /day (100 gram fish)     
 kM (Rate Constant): 0.0707 /day (1 kg fish)     
 kM (Rate Constant): 0.03976 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 2.771 (BCF = 590.5 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 3.284 (BAF = 1923 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.911 (BCF = 814 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 3.933 (BAF = 8567 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.953 (BCF = 897.7 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 4.343 (BAF = 2.204e+004 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 4.195 (BCF = 1.565e+004 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 6.978 (BAF = 9.513e+006 L/kg wet-wt)    
     
     
SMILES : CCCCCCCCCCCCCCCCCCO    
CHEM  :     
MOL FOR: C18 H38 O1  Domain evaluation MW (Training set)
MOL WT : 270.50 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 3.18 (BCF = 1.5e+003 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 5.88 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 3.85 (BAF = 7.07e+003 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 7.72  ID 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 7.72    
     
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 = 3.176 (BCF = 1501 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 alcohol [-OH]                 | -0.0616 | -0.0616    
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 17 | -CH2- [linear]                          | 0.0242 | 0.4112    
 L Kow| * | Log Kow =  7.72 (KowWin estimate)       | 0.3073 | 2.3716    
 MolWt| * | Molecular Weight Parameter               |        | -0.6937    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | 0.7697    
  RESULT  |           Bio Half-Life (days)           |        |  5.884    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 0.1178 /day (10 gram fish)     
 kM (Rate Constant): 0.06624 /day (100 gram fish)     
 kM (Rate Constant): 0.03725 /day (1 kg fish)     
 kM (Rate Constant): 0.02095 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 2.299 (BCF = 199.2 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 3.850 (BAF = 7074 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 2.439 (BCF = 275 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 4.355 (BAF = 2.265e+004 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.482 (BCF = 303.6 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 4.654 (BAF = 4.506e+004 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.693 (BCF = 4927 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 7.151 (BAF = 1.416e+007 L/kg wet-wt)    
     
     
SMILES : CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO    
CHEM  :     
MOL FOR: C36 H74 O11  Domain evaluation MW (Training set)
MOL WT : 682.99 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 2.30 (BCF = 199 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 0.0903 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.58 (BAF = 37.7 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 3.99  ID 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 3.99    
     
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 = 2.300 (BCF = 199.4 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 alcohol [-OH]                 | -0.0616 | -0.0616    
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 35 | -CH2- [linear]                          | 0.0242 | 0.8465    
 L Kow| * | Log Kow =  3.99 (KowWin estimate)       | 0.3073 | 1.2264    
 MolWt| * | Molecular Weight Parameter               |        | -1.7514    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -1.0444    
  RESULT  |           Bio Half-Life (days)           |        | 0.09029    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 7.677 /day (10 gram fish)     
 kM (Rate Constant): 4.317 /day (100 gram fish)     
 kM (Rate Constant): 2.428 /day (1 kg fish)     
 kM (Rate Constant): 1.365 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.576 (BCF = 37.68 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.576 (BAF = 37.68 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.695 (BCF = 49.52 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.695 (BAF = 49.55 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 1.728 (BCF = 53.51 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 1.732 (BAF = 53.97 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.005 (BCF = 1012 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 3.358 (BAF = 2280 L/kg wet-wt)    
     
SMILES : CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO    
CHEM  :     
MOL FOR: C38 H78 O11  Domain evaluation MW (Training set)
MOL WT : 711.04 ID 959.17
--------------------------------- BCFBAF v3.01 --------------------------------    
Summary Results:    
 Log BCF (regression-based estimate): 1.57 (BCF = 37.5 L/kg wet-wt)    
 Biotransformation Half-Life (days) : 0.171 (normalized to 10 g fish)    
 Log BAF (Arnot-Gobas upper trophic): 1.86 (BAF = 72 L/kg wet-wt)    
     
=============================    
BCF (Bioconcentration Factor):    
============================= Domain evaluation log Kow
(Training set)
Log Kow (estimated) : 4.97  ID 11.26
Log Kow (experimental): not available from database    
Log Kow used by BCF estimates: 4.97    
     
Equation Used to Make BCF estimate:    
  Log BCF = 0.6598 log Kow - 0.333 + Correction    
     
     Correction(s):                   Value    
      Alkyl chains (8+ -CH2- groups) -1.374    
     
  Estimated Log BCF = 1.573 (BCF = 37.45 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 alcohol [-OH]                 | -0.0616 | -0.0616    
 Frag | 2 | Aliphatic ether [C-O-C]                 | -0.0232 | -0.0465    
 Frag | 1 | Methyl [-CH3]                           | 0.2451 | 0.2451    
 Frag | 37 | -CH2- [linear]                          | 0.0242 | 0.8949    
 L Kow| * | Log Kow =  4.97 (KowWin estimate)       | 0.3073 | 1.5282    
 MolWt| * | Molecular Weight Parameter               |        | -1.8233    
 Const| * | Equation Constant                        |        | -1.5371    
============+============================================+=========+=========    
  RESULT  |       LOG Bio Half-Life (days)           |        | -0.7661    
  RESULT  |           Bio Half-Life (days)           |        | 0.1714    
  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |    
============+============================================+=========+=========    
     
Biotransformation Rate Constant:    
 kM (Rate Constant): 4.045 /day (10 gram fish)     
 kM (Rate Constant): 2.275 /day (100 gram fish)     
 kM (Rate Constant): 1.279 /day (1 kg fish)     
 kM (Rate Constant): 0.7193 /day (10 kg fish)     
     
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):    
  Estimated Log BCF (upper trophic) = 1.858 (BCF = 72.04 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 1.858 (BAF = 72.05 L/kg wet-wt)    
  Estimated Log BCF (mid trophic)  = 1.991 (BCF = 97.92 L/kg wet-wt)    
  Estimated Log BAF (mid trophic)  = 1.996 (BAF = 98.98 L/kg wet-wt)    
  Estimated Log BCF (lower trophic) = 2.031 (BCF = 107.4 L/kg wet-wt)    
  Estimated Log BAF (lower trophic) = 2.078 (BAF = 119.6 L/kg wet-wt)    
     
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):    
  Estimated Log BCF (upper trophic) = 3.876 (BCF = 7520 L/kg wet-wt)    
  Estimated Log BAF (upper trophic) = 4.987 (BAF = 9.707e+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 1650 L/kg ww and weighted average values were calculated as 552.25 (regression based) and 124.11 (Arnot-Gobas model based) L/kg ww; indicating an overall low bioaccumulation potential.
Executive summary:

The bioconcentration factor (BCF) value for the test substance ‘mono- and di- C16-18 PSE and C16-18 AE10 PSE’ 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, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions. Using the regression-based equations, the BCF values for the constituents were predicted to range from 3.16 to 1650 L/kg ww (log BCF 0.50 to 3.22) with weighted average value of 552.25 L/kg ww. While using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for constituents was predicted to range from 0.893 to 590.50 L/kg ww (log BCF -0.05 to 2.77), leading to an weighted average value of 124.11 L/kg ww (US EPA, 2020). Therefore, considering that the constituents of the test substance are non-ionic and the BCF predictions from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF values from the Arnot-Gobas method has been taken into consideration from this model. Based on either the individual (0.893 to 590.50 L/kg ww) or weighted average (124.11 L/kg ww) predictions from the Arnot-Gobas method, the test substance can be considered to have a low bioaccumulation potential. On comparing with domain descriptors, one constituent for molecular weight and 3 out 12 constituents for log Kow did not meet the 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 SuiteTM is considered to be reliable with moderate confidence.

Description of key information

Using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for constituents was predicted to range from 0.893 to 590.50 L/kg ww (log BCF -0.05 to 2.77), leading to an weighted average value of 124.11 L/kg ww and indicating low bioaccumulation potential.

Key value for chemical safety assessment

BCF (aquatic species):
591 L/kg ww

Additional information

The bioconcentration factor (BCF) value for the test substance ‘mono- and di- C16-18 PSE and C16-18 AE10 PSE’ 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, the bioaccumulation (BCF) values were estimated for the individual substances representative of the major components. Considering the structures of test substance, the regression-based equations as well as the Arnot-Gobas BAF-BCF methodology were used for the BCF predictions. Using the regression-based equations, the BCF values for the constituents were predicted to range from 3.16 to 1650 L/kg ww (log BCF 0.50 to 3.22) with weighted average value of 552.25 L/kg ww. While using the Arnot-Gobas BAF-BCF sub-model, the upper trophic BCF value for constituents was predicted to range from 0.893 to 590.50 L/kg ww (log BCF -0.05 to 2.77), leading to an weighted average value of 124.11 L/kg ww (US EPA, 2020). Therefore, considering that the constituents of the test substance are non-ionic and the BCF predictions from Arnot-Gobas method takes into account mitigating factors, like growth dilution and metabolic biotransformations, the BCF values from the Arnot-Gobas method has been taken into consideration from this model. Based on either the individual (0.893 to 590.50 L/kg ww) or weighted average (124.11 L/kg ww) predictions from the Arnot-Gobas method, the test substance can be considered to have a low bioaccumulation potential. On comparing with domain descriptors, one constituent for molecular weight and 3 out 12 constituents for log Kow did not meet the 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 SuiteTM is considered to be reliable with moderate confidence.