Registration Dossier
Registration Dossier
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EC number: 293-917-2 | CAS number: 91648-55-4
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
- 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:
- 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:
- Refer to the Category Approach Justification document provided in IUCLID6 Section 13.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on measured log Kow of: 2.19
- Result based on calculated log Kow of: 4.39 (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 70.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: LogKow based estimate
- Details on results:
- For detailed description on on the prediction see "Any other information on results".
- Conclusions:
- The substance fits into the applicability domain of the model. The prediction is valid.
- 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:
- 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:
- Refer to the Category Approach Justification document provided in IUCLID6 Section 13.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: fish
- Route of exposure:
- other: aqueous and dietary
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on measured log Kow of: 2.19
- Result based on calculated log Kow of: 4.39 (estimated, KOWWIN v.1.68) - Type:
- BAF
- Value:
- 10.03 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas upper trophic
- Type:
- BCF
- Value:
- 10.03 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas including biotransformation, upper trophic
- Details on results:
- For detailed description on on the prediction see "Any other information on results".
- Conclusions:
- The substance fits into the applicability domain of the model. The prediction is valid.
- 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:
- 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:
- Refer to the Category Approach Justification document provided in IUCLID6 Section 13.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Kow of: 5.37 (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 70.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: LogKow based estimate
- Details on results:
- For detailed description on on the prediction see "Any other information on results".
- Conclusions:
- The substance fits into the applicability domain of the model. The prediction is valid.
- 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:
- 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:
- Refer to the Category Approach Justification document provided in IUCLID6 Section 13.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: fish
- Route of exposure:
- other: aqueous and dietary
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Kow of: 5.37 (estimated, KOWWIN v.1.68) - Type:
- BAF
- Value:
- 284 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas upper trophic
- Type:
- BCF
- Value:
- 282 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas including biotransformation, upper trophic
- Details on results:
- For detailed description on on the prediction see "Any other information on results".
- Conclusions:
- The substance fits into the applicability domain of the model. The prediction is valid.
- 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:
- 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:
- Refer to the Category Approach Justification document provided in IUCLID6 Section 13.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: fish
- Route of exposure:
- aqueous
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Kow of: 6.35 (estimated, KOWWIN v.1.68) - Type:
- BCF
- Value:
- 70.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: LogKow based estimate
- Details on results:
- For detailed description on on the prediction see "Any other information on results".
- Conclusions:
- The substance fits into the applicability domain of the model. The prediction is valid.
- 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:
- 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:
- Refer to the Category Approach Justification document provided in IUCLID6 Section 13.
- Principles of method if other than guideline:
- Calculation based on BCFBAF v3.01, Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.
- GLP compliance:
- no
- Test organisms (species):
- other: fish
- Route of exposure:
- other: aqueous and dietary
- Test type:
- other: calculation
- Water / sediment media type:
- natural water: freshwater
- Details on test conditions:
- For further detailed description on the model and its applicability, see "Any other information on materials and methods incl. tables" and attached model background information in "Overall remarks, attachments".
- Details on estimation of bioconcentration:
- BASIS FOR CALCULATION OF BCF
- Estimation software: BCFBAF v3.01
- Result based on calculated log Kow of: 6.35 (estimated, KOWWIN v.1.68) - Type:
- BAF
- Value:
- 455.9 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas upper trophic
- Type:
- BCF
- Value:
- 379.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: Arnot-Gobas including biotransformation, upper trophic
- Details on results:
- For detailed description on on the prediction see "Any other information on results".
- Conclusions:
- The substance fits into the applicability domain of the model. The prediction is valid.
- Endpoint:
- bioaccumulation in aquatic species: fish
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- Refer to the Category Approach Justification document provided in IUCLID6 Section 13.
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Reason / purpose for cross-reference:
- read-across source
- Type:
- BCF
- Value:
- 70.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: read-across from CAS 1120-01-0
- Remarks:
- regression based
- Type:
- BCF
- Value:
- 10.03 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: read-across from CAS 1120-01-0
- Remarks:
- Arnot-Gobas
- Type:
- BCF
- Value:
- 70.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: read-across from CAS 1120-04-3
- Remarks:
- regression based
- Type:
- BCF
- Value:
- 282 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: read-across from CAS 1120-04-3
- Remarks:
- Arnot-Gobas
- Type:
- BCF
- Value:
- 70.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: read across from C10ASNa
- Remarks:
- regression based
- Type:
- BCF
- Value:
- 379.8 L/kg
- Basis:
- whole body w.w.
- Remarks on result:
- other: read-across from C20ASNa
- Remarks:
- Arnot-Gobas
Referenceopen allclose all
SMILES : S(=O)(=O)(O)OCCCCCCCCCCCCCCCC
CHEM : 1-HEXADECANOL, HYDROGEN SULFATE, SODIUM SALT
MOL FOR: C16 H34 O4 S1
MOL WT : 322.51
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
============================= BCF (Bioconcentration Factor): =============================
Log Kow (estimated) : 4.39
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 2.19 (user entered)
Equation Used to Make BCF estimate:
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)
SMILES : S(=O)(=O)(O)OCCCCCCCCCCCCCCCC
CHEM : 1-HEXADECANOL, HYDROGEN SULFATE, SODIUM SALT
MOL FOR: C16 H34 O4 S1
MOL WT : 322.51
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Biotransformation Half-Life (days) : 0.0785 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 1.00 (BAF = 10 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341
Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451
Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628
L Kow| * | Log Kow = 2.19 (user-entered ) | 0.3073 | 0.6731
MolWt| * | Molecular Weight Parameter | | -0.8834
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -1.1053
RESULT | Bio Half-Life (days) | | 0.07846
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 8.834 /day (10 gram fish)
kM (Rate Constant): 4.968 /day (100 gram fish)
kM (Rate Constant): 2.794 /day (1 kg fish)
kM (Rate Constant): 1.571 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 1.001 (BCF = 10.03 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.001 (BAF = 10.03 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 0.936 (BCF = 8.627 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 0.936 (BAF = 8.627 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 0.907 (BCF = 8.065 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 0.907 (BAF = 8.067 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 1.242 (BCF = 17.45 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 1.255 (BAF = 17.99 L/kg wet-wt)
SMILES : S(=O)(=O)(O)OCCCCCCCCCCCCCCCCCC
CHEM : Sulfuric acid, monooctadecyl ester, sodium salt
MOL FOR: C18 H38 O4 S1
MOL WT : 350.56
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
============================= BCF (Bioconcentration Factor): =============================
Log Kow (estimated) : 5.37
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 5.37
Equation Used to Make BCF estimate:
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)
SMILES : S(=O)(=O)(O)OCCCCCCCCCCCCCCCCCC
CHEM : Sulfuric acid, monooctadecyl ester, sodium salt
MOL FOR: C18 H38 O4 S1
MOL WT : 350.56
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Biotransformation Half-Life (days) : 0.705 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.45 (BAF = 284 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 = 5.37 (KowWin estimate) | 0.3073 | 1.6499
MolWt| * | Molecular Weight Parameter | | -0.9553
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -0.1520
RESULT | Bio Half-Life (days) | | 0.7046
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.9837 /day (10 gram fish)
kM (Rate Constant): 0.5532 /day (100 gram fish)
kM (Rate Constant): 0.3111 /day (1 kg fish)
kM (Rate Constant): 0.1749 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.450 (BCF = 282 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.453 (BAF = 283.7 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.583 (BCF = 382.5 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 2.628 (BAF = 424.6 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.622 (BCF = 419.1 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 2.817 (BAF = 656.3 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.129 (BCF = 1.347e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 5.614 (BAF = 4.111e+005 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O
CHEM :
MOL FOR: C20 H42 O4 S1
MOL WT : 378.62
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 1.85 (BCF = 70.8 L/kg wet-wt)
============================= BCF (Bioconcentration Factor): =============================
Log Kow (estimated) : 6.35
Log Kow (experimental): not available from database
Log Kow used by BCF estimates: 6.35
Equation Used to Make BCF estimate:
Log BCF = 1.85 (Ionic; 11 or more -CH2- groups)
Estimated Log BCF = 1.850 (BCF = 70.79 L/kg wet-wt)
SMILES : CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O
CHEM :
MOL FOR: C20 H42 O4 S1
MOL WT : 378.62
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Biotransformation Half-Life (days) : 1.34 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): 2.66 (BAF = 456 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 | 19 | -CH2- [linear] | 0.0242 | 0.4596
L Kow| * | Log Kow = 6.35 (KowWin estimate) | 0.3073 | 1.9518
MolWt| * | Molecular Weight Parameter | | -1.0273
Const| * | Equation Constant | | -1.5058
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | 0.1263
RESULT | Bio Half-Life (days) | | 1.337
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:
kM (Rate Constant): 0.5183 /day (10 gram fish)
kM (Rate Constant): 0.2915 /day (100 gram fish)
kM (Rate Constant): 0.1639 /day (1 kg fish)
kM (Rate Constant): 0.09217 /day (10 kg fish)
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = 2.580 (BCF = 379.8 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 2.659 (BAF = 455.9 L/kg wet-wt)
Estimated Log BCF (mid trophic) = 2.717 (BCF = 521.7 L/kg wet-wt)
Estimated Log BAF (mid trophic) = 3.178 (BAF = 1505 L/kg wet-wt)
Estimated Log BCF (lower trophic) = 2.760 (BCF = 574.8 L/kg wet-wt)
Estimated Log BAF (lower trophic) = 3.666 (BAF = 4632 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):
Estimated Log BCF (upper trophic) = 4.303 (BCF = 2.007e+004 L/kg wet-wt)
Estimated Log BAF (upper trophic) = 6.735 (BAF = 5.434e+006 L/kg wet-wt)
Description of key information
BCF = 379.8 L/kg
Key value for chemical safety assessment
- BCF (aquatic species):
- 379.8 L/kg ww
Additional information
There are no studies on the bioaccumulation of C16-20AS Na (CAS 91648-55-4) available. Thus a weight of evidence approach is applied in accordance to the REACh Regulation (EC) No 1907/2006, Annex XI General rules for adaptation of the standard testing regime set out in Annexes VII to X, 1.2. The weight of evidence combines QSAR predictions for C16AS Na (CAS 1120-01-0), C18AS Na (CAS 1120-04-3) and C20AS Na (CAS n.a.) using the following models:
BCFBAF v3.01 regression based model
BCFBAF v3.01 Arnot-Gobas including biotransformation (upper trophic)
C16AS Na (CAS 1120-01-0)
BCF = 70.8 [L/kg] - regression based model:
BCF = 10.03 [L/kg] - Arnot-Gobas including biotransformation (upper trophic)
BAF = 10.03 [L/kg] - Arnot-Gobas including biotransformation (upper trophic)
C18AS Na (CAS 1120-04-3)
BCF = 70.8 [L/kg] - regression based model:
BCF = 282 [L/kg] - Arnot-Gobas including biotransformation (upper trophic)
BAF = 283.7 [L/kg] - Arnot-Gobas including biotransformation (upper trophic)
C20AS Na (CAS n.a.)
BCF = 70.8 [L/kg] - regression based model:
BCF = 379.8 [L/kg] - Arnot-Gobas including biotransformation (upper trophic)
BAF = 455.9 [L/kg] - Arnot-Gobas including biotransformation (upper trophic)
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
