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Bioaccumulation: aquatic / sediment

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Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
The substance is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is fulfilled using quantitative structure property relationships for representative hydrocarbon structures. The BCFBAF 3.01 model is a well characterised and generally accepted bioaccumulation prediction model, used by the USEPA, the OECD and recommended by ECHA. The SMILES input data for the BCFBAF 3.01 model is obtained from the PETRORISK Product Library (see OECD QSAR Toolbox report in 'Attached full study report' and PETRORISK report attached in IUCLID section 13).
Qualifier:
no guideline required
Principles of method if other than guideline:
Software tool(s) used including version: OECD QSAR Toolbox Version 4.4.1
Model(s) used: BCFBAF v3.01 – Arnot-Gobas model which was corrected to 5% lipid content in fish.
The SMILES input data for the BFBAF3.01 model is obtained from the PETRORISK Product Library (see OECD QSAR Toolbox report in ‘Attached full study report’ and PETRORISK report attached in IUCLID section 13).
GLP compliance:
no
Remarks:
(Q)SAR
Key result
Type:
BCF
Value:
>= 44.6 - <= 5 361.88 L/kg
Remarks on result:
other: normalized to a 5% lipid content in fish
Validity criteria fulfilled:
not applicable
Conclusions:
The calculated BCF of this substance ranges from 44.60 - 5361.88 L/kg.
Executive summary:

The substance is a hydrocarbon UVCB. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is fulfilled using quantitative structure property relationships for representative hydrocarbon structures. The BCFBAF 3.01 model is a well characterised and generally accepted bioaccumulation prediction model, used by the USEPA, the OECD and recommended by ECHA. The SMILES input data for the BCFBAF 3.01 model is obtained from the PETRORISK Product Library (see OECD QSAR Toolbox report in 'Attached full study report' and PETRORISK report attached in IUCLID section 13).

The calculated BCF of this substance ranges from 44.60 - 5361.88 L/kg.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Calculation of bioconcentration factors to determine the potential for bioaccumulation of chemicals is acceptable provided that a recognised and scientifically robust method is used. The TGD includes two methods for calculation of a BCF QSAR depending on the molecular weight and log Kow. This approach is considered to be acceptable with restrictions. The information does not come from a test report, and the minimum fields required cannot be filled in.
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
BCFBAF v3.00 in EPI Suite™ (Estimation Program Interface for Windows, version 4.0. Syracuse Research Corporation, Syracuse, NY, USA) U.S. Environmental Protection Agency, OPPT)
Radiolabelling:
no
Vehicle:
no
Test organisms (species):
other: calculated
Route of exposure:
other: calculated
Test type:
other: calculated
Water / sediment media type:
not specified
Reference substance (positive control):
not required
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
_ Estimation software: BCFBAF v.3.00
_ log Kow used : 5.86 (Petrorisk)
Type:
BCF
Value:
144.3 L/kg
Basis:
other: calculated
Details on results:
Log Kow (estimated) : 5.25
Log Kow (experimental): 5.01
Log Kow used by BCF estimates: 5.86 (user entered)

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 = 2.16 (BCF = 144.3 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 | 8 | -CH2- [linear]                          | 0.0242 | 0.1935

 Frag | 1 | N-Alkane (linear) ... < C22              | 0.0000 | 0.0000

 L Kow| * | Log Kow =  5.86 (user-entered  )       | 0.3073 | 1.8010

 MolWt| * | Molecular Weight Parameter               |        | -0.3649

 Const| * | Equation Constant                        |        | -1.5058

============+============================================+=========+=========

  RESULT  |       LOG Bio Half-Life (days)           |        | 0.6510

  RESULT  |           Bio Half-Life (days)           |        |  4.478

  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |

============+============================================+=========+=========

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.1548 /day (10 gram fish)

 kM (Rate Constant): 0.08705 /day (100 gram fish)

 kM (Rate Constant): 0.04895 /day (1 kg fish)

 kM (Rate Constant): 0.02753 /day (10 kg fish)

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

  Estimated Log BCF (upper trophic) = 3.185 (BCF = 1532 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 3.407 (BAF = 2552 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 3.316 (BCF = 2070 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 3.793 (BAF = 6214 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 3.354 (BCF = 2259 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 4.065 (BAF = 1.161e+004 L/kg wet-wt)

 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

  Estimated Log BCF (upper trophic) = 4.301 (BCF = 2.001e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.262 (BAF = 1.829e+006 L/kg wet-wt)

 

 

------------------------------------------------------------------------------

 

 

Validity criteria fulfilled:
not applicable
Remarks:
This is a calculated value
Conclusions:
The calculated BCF of decane is 144.3 L/kg. This value indicates that decane is not to be considered as a bioaccumulable substance.
Executive summary:

The QSAR used to calculated the BCF of decane followed the Reach guidance indications (R7.10.3.2) and so is deemed suitable for the assessment of decane bioconcentration. The calculated BCF of 144.3 L/kg indicates that decane does not belong to bioaccumulable substances.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Calculation of bioconcentration factors to determine the potential for bioaccumulation of chemicals is acceptable provided that a recognised and scientifically robust method is used. The TGD includes two methods for calculation of a BCF QSAR depending on the molecular weight and log Kow. This approach is considered to be acceptable with restrictions. The information does not come from a test report, and the minimum fields required cannot be filled in.
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
BCFBAF v3.00 in EPI Suite™ (Estimation Program Interface for Windows, version 4.0. Syracuse Research Corporation, Syracuse, NY, USA) U.S. Environmental Protection Agency, OPPT)
Radiolabelling:
no
Vehicle:
no
Test organisms (species):
other: calculated
Route of exposure:
other: calculated
Test type:
other: calculated
Water / sediment media type:
not specified
Reference substance (positive control):
not required
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
_ Estimation software: BCFBAF v.3.00
_ log Kow used : 6.42 (Petrorisk)
Type:
BCF
Value:
337.8 L/kg
Basis:
other: calculated
Details on results:
Log Kow (estimated) : 5.74
Log Kow (experimental): No data
Log Kow used by BCF estimates: 6.42 (user entered)

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 = 2.529 (BCF = 337.8 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 | 9 | -CH2- [linear]                          | 0.0242 | 0.2177

 Frag | 1 | N-Alkane (linear) ... < C22              | 0.0000 | 0.0000

 L Kow| * | Log Kow =  6.42 (user-entered  )       | 0.3073 | 1.9731

 MolWt| * | Molecular Weight Parameter               |        | -0.4008

 Const| * | Equation Constant                        |        | -1.5058

============+============================================+=========+=========

  RESULT  |       LOG Bio Half-Life (days)           |        | 0.8114

  RESULT  |           Bio Half-Life (days)           |        |  6.477

  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |

============+============================================+=========+=========

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.107 /day (10 gram fish)

 kM (Rate Constant): 0.06018 /day (100 gram fish)

 kM (Rate Constant): 0.03384 /day (1 kg fish)

 kM (Rate Constant): 0.01903 /day (10 kg fish)

 

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

  Estimated Log BCF (upper trophic) = 3.211 (BCF = 1624 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 3.950 (BAF = 8902 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 3.350 (BCF = 2237 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 4.379 (BAF = 2.395e+004 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 3.391 (BCF = 2462 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 4.641 (BAF = 4.38e+004 L/kg wet-wt)

 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

  Estimated Log BCF (upper trophic) = 4.290 (BCF = 1.948e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 6.787 (BAF = 6.129e+006 L/kg wet-wt)

 

 

------------------------------------------------------------------------------

 

 

Validity criteria fulfilled:
not applicable
Remarks:
This is a calculated value
Conclusions:
The calculated BCF of undecane is 337.8 L/kg. This value indicates that undecane is not to be considered as a bioaccumulable substance.
Executive summary:

The QSAR used to calculated the BCF of undecane followed the Reach guidance indications (R7.10.3.2) and so is deemed suitable for the assessment of undecane bioconcentration. The calculated BCF of 337.8 L/kg indicates that undecane does not belong to bioaccumulable substances.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Calculation of bioconcentration factors to determine the potential for bioaccumulation of chemicals is acceptable provided that a recognised and scientifically robust method is used. The TGD includes two methods for calculation of a BCF QSAR depending on the molecular weight and log Kow. This approach is considered to be acceptable with restrictions. The information does not come from a test report, and the minimum fields required cannot be filled in.
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
BCFBAF v3.00 in EPI Suite™ (Estimation Program Interface for Windows, version 4.0. Syracuse Research Corporation, Syracuse, NY, USA) U.S. Environmental Protection Agency, OPPT)
Radiolabelling:
no
Vehicle:
no
Test organisms (species):
other: calculated
Route of exposure:
other: calculated
Test type:
other: calculated
Water / sediment media type:
not specified
Reference substance (positive control):
not required
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
_ Estimation software: BCFBAF v.3.00
_ log Kow used : 6.98 (Petrorisk)
Type:
BCF
Value:
790.9 L/kg
Basis:
other: calculated
Details on results:
Log Kow (estimated) : 6.23
Log Kow (experimental): 6.10
Log Kow used by BCF estimates: 6.98 (user entered)

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 = 2.898 (BCF = 790.9 L/kg wet-wt)

=============================

BCF (Bioconcentration Factor):

=============================

Log Kow (estimated) : 6.23

Log Kow (experimental): 6.10

Log Kow used by BCF estimates: 6.98 (user entered)

 

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 = 2.898 (BCF = 790.9 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 | 10 | -CH2- [linear]                          | 0.0242 | 0.2419

 Frag | 1 | N-Alkane (linear) ... < C22              | 0.0000 | 0.0000

 L Kow| * | Log Kow =  6.98 (user-entered  )       | 0.3073 | 2.1452

 MolWt| * | Molecular Weight Parameter               |        | -0.4368

 Const| * | Equation Constant                        |        | -1.5058

============+============================================+=========+=========

  RESULT  |       LOG Bio Half-Life (days)           |        | 0.9717

  RESULT  |           Bio Half-Life (days)           |        |  9.369

  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |

============+============================================+=========+=========

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.07398 /day (10 gram fish)

 kM (Rate Constant): 0.0416 /day (100 gram fish)

 kM (Rate Constant): 0.0234 /day (1 kg fish)

 kM (Rate Constant): 0.01316 /day (10 kg fish)

 

Note: For Arnot-Gobas BCF & BAF Methods, Experimental Km Half-Life Used:

  Exp Km Half-Life = 0.261 days (Rate Constant = 0.38/ day)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

  Estimated Log BCF (upper trophic) = 2.400 (BCF = 251.3 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 2.767 (BAF = 584.2 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.539 (BCF = 345.9 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 3.549 (BAF = 3543 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.581 (BCF = 381.5 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 4.068 (BAF = 1.171e+004 L/kg wet-wt)

 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

  Estimated Log BCF (upper trophic) = 4.086 (BCF = 1.218e+004 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 7.077 (BAF = 1.194e+007 L/kg wet-wt)

 

 

------------------------------------------------------------------------------

Validity criteria fulfilled:
not applicable
Remarks:
This is a calculated value
Conclusions:
The calculated BCF of dodecane is 790.9 L/kg. This value indicates that dodecane is not to be considered as a bioaccumulable substance.
Executive summary:

The QSAR used to calculated the BCF of dodecane followed the Reach guidance indications (R7.10.3.2) and so is deemed suitable for the assessment of dodecane bioconcentration. The calculated BCF of 790.9 L/kg indicates that dodecane does not belong to bioaccumulable substances.

Endpoint:
bioaccumulation in aquatic species: fish
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Calculation of bioconcentration factors to determine the potential for bioaccumulation of chemicals is acceptable provided that a recognised and scientifically robust method is used. The TGD includes two methods for calculation of a BCF QSAR depending on the molecular weight and log Kow. This approach is considered to be acceptable with restrictions. The information does not come from a test report, and the minimum fields required cannot be filled in.
Justification for type of information:
A discussion and report on the read across strategy is given as an attachment in IUCLID Section 13.
Reason / purpose for cross-reference:
read-across: supporting information
Principles of method if other than guideline:
BCFBAF v3.00 in EPI Suite™ (Estimation Program Interface for Windows, version 4.0. Syracuse Research Corporation, Syracuse, NY, USA) U.S. Environmental Protection Agency, OPPT)
Radiolabelling:
no
Vehicle:
no
Test organisms (species):
other: calculated
Route of exposure:
other: calculated
Test type:
other: calculated
Water / sediment media type:
not specified
Reference substance (positive control):
not required
Details on estimation of bioconcentration:
BASIS FOR CALCULATION OF BCF
_ Estimation software: BCFBAF v.3.00
_ log Kow used : 8.11 (Petrorisk)
Type:
BCF
Value:
962.9 L/kg
Basis:
other: calculated
Details on results:
Log Kow (estimated) : 7.22
Log Kow (experimental): 7.20
Log Kow used by BCF estimates: 8.11 (user entered)

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 = 2.984 (BCF = 962.9 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 | 12 | -CH2- [linear]                          | 0.0242 | 0.2902

 Frag | 1 | N-Alkane (linear) ... < C22              | 0.0000 | 0.0000

 L Kow| * | Log Kow =  8.11 (user-entered  )       | 0.3073 | 2.4925

 MolWt| * | Molecular Weight Parameter               |        | -0.5088

 Const| * | Equation Constant                        |        | -1.5058

============+============================================+=========+=========

  RESULT  |       LOG Bio Half-Life (days)           |        | 1.2954

  RESULT  |           Bio Half-Life (days)           |        |  19.74

  NOTE    | Bio Half-Life Normalized to 10 g fish at 15 deg C  |

============+============================================+=========+=========

 

Biotransformation Rate Constant:

 kM (Rate Constant): 0.03511 /day (10 gram fish)

 kM (Rate Constant): 0.01974 /day (100 gram fish)

 kM (Rate Constant): 0.0111 /day (1 kg fish)

 kM (Rate Constant): 0.006243 /day (10 kg fish)

 

Note: For Arnot-Gobas BCF & BAF Methods, Experimental Km Half-Life Used:

  Exp Km Half-Life = 1.491 days (Rate Constant = 0.02238/ day)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

  Estimated Log BCF (upper trophic) = 2.604 (BCF = 401.6 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 5.383 (BAF = 2.413e+005 L/kg wet-wt)

  Estimated Log BCF (mid trophic)  = 2.750 (BCF = 561.9 L/kg wet-wt)

  Estimated Log BAF (mid trophic)  = 5.359 (BAF = 2.283e+005 L/kg wet-wt)

  Estimated Log BCF (lower trophic) = 2.794 (BCF = 622.4 L/kg wet-wt)

  Estimated Log BAF (lower trophic) = 5.342 (BAF = 2.199e+005 L/kg wet-wt)

 

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

  Estimated Log BCF (upper trophic) = 3.480 (BCF = 3021 L/kg wet-wt)

  Estimated Log BAF (upper trophic) = 7.069 (BAF = 1.171e+007 L/kg wet-wt)

 

 

------------------------------------------------------------------------------

Validity criteria fulfilled:
not applicable
Remarks:
This is a calculated value
Conclusions:
The calculated BCF of tetradecane is 962.9 L/kg. This value indicates that tetradecane is not to be considered as a bioaccumulable substance.
Executive summary:

The QSAR used to calculated the BCF of tetradecane followed the Reach guidance indications (R7.10.3.2) and so is deemed suitable for the assessment of tetradecane bioconcentration. The calculated BCF of 962.9 L/kg indicates that tetradecane does not belong to bioaccumulable substances.

Description of key information

Hydrocarbons, C10 -C13, n-alkanes, <2% aromatics are hydrocarbon UVCBs. Standard tests for this endpoint are intended for single substances and are not appropriate for this complex substance. However, this endpoint is fulfilled using quantitative structure property relationships for representative hydrocarbon structures. The BCFBAF 3.01 model is a well characterised and generally accepted bioaccumulation prediction model, used by the USEPA, the OECD and recommended by ECHA. The SMILES input data for the BCFBAF 3.01 model is obtained from the PETRORISK Product Library (see OECD QSAR Toolbox report in 'Attached full study report' and PETRORISK report attached in IUCLID section 13).

The calculated BCF of Hydrocarbons, C10 -C13, n-alkanes, <2% aromatics ranges from 44.60 - 5361.88 L/kg.

The BCFWIN v2.16 model within EPISuite 3.12 has been used to estimate the bioaccumulation potential of a number of representative substances. This data is used as a weight of evidence alongside the data reported above.

The calculated BCF of decane is 144.3 L/kg. This value indicates that decane is not to be considered as a bioaccumulable substance.

The calculated BCF of undecane is 337.8 L/kg. This value indicates that undecane is not to be considered as a bioaccumulable substance.

The calculated BCF of 790.9 L/kg indicates that dodecane does not belong to bioaccumulable substances.

The calculated BCF of tetradecane is 962.9 L/kg. This value indicates that tetradecane is not to be considered as a bioaccumulable substance.

Key value for chemical safety assessment

Additional information