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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

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Ecotoxicological information

Toxicity to aquatic algae and cyanobacteria

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Endpoint:
toxicity to aquatic algae and cyanobacteria
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
not specified
Specific details on test material used for the study:
HC Block Type Carbon Number % weight
i-Olefin 12 100

Total 100
Analytical monitoring:
not required
Test organisms (species):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
0.746 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted EL50 and EL10 for the UVCB substance were >1000 and 0.746 mg/L, respectively.
Executive summary:

The QSAR predicted EL50 and EL10 for the UVCB substance for Pseudokirchneriella subcapitata were >1000 and 0.746 mg/L, respectively. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Endpoint:
toxicity to aquatic algae and cyanobacteria
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
not specified
Specific details on test material used for the study:
HC Block Type Carbon Number % weight
i-Olefin 16 100

Total 100
Analytical monitoring:
not required
Test organisms (species):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted EL50 and EL10 for the UVCB substance were >1000 and >1000 mg/L, respectively.
Executive summary:

The QSAR predicted EL50 and EL10 for the UVCB substance for Pseudokirchneriella subcapitata were both above 1000 mg/L. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Endpoint:
toxicity to aquatic algae and cyanobacteria
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
not specified
Specific details on test material used for the study:
HC Block Type Carbon Number % weight
i-Olefin 20 100

Total 100
Analytical monitoring:
not required
Test organisms (species):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted EL50 and EL10 for the UVCB substance were both above 1000 mg/L.
Executive summary:

The QSAR predicted EL50 and EL10 for the UVCB substance for Pseudokirchneriella subcapitata were both above 1000 mg/L.. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Endpoint:
toxicity to aquatic algae and cyanobacteria
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:
See Attached Justification
Qualifier:
according to guideline
Guideline:
other: REACH Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version:
See Field 'Attached justification'
- Model(s) used:
See Field 'Attached justification'
- Model description: See Field 'Attached justification'
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
not specified
Specific details on test material used for the study:
HC Block Type Carbon Number % weight
i-Olefin 8 100

Total 100
Analytical monitoring:
not required
Test organisms (species):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Test type:
other: QSAR
Key result
Duration:
72 h
Dose descriptor:
EL50
Effect conc.:
2.18 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Key result
Duration:
72 h
Dose descriptor:
EL10
Effect conc.:
0.418 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted EL50 and EL10 for the UVCB substance were 2.18 and 0.418 mg/L, respectively.
Executive summary:

The QSAR predicted EL50 and EL10 for the UVCB substance for Pseudokirchneriella subcapitata were 2.18 and 0.418 mg/L, respectively. The model used for the calculations was the PETROTOX v4.0 model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. This substance fits within the criteria of the model and there are no reservations about the validity of the model runs. It is expected that this data is reliable with restrictions.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Principles of method if other than guideline:
The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.
GLP compliance:
no
Specific details on test material used for the study:
Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 42278-27-3 Representative SMILES structure: C=C(C)CCC(C)CCC(C)CCC(C)CCC(C)C
Analytical monitoring:
no
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: green algae
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
ca. 0 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR prediction value
Duration:
96 h
Dose descriptor:
other: ChV
Effect conc.:
ca. 0.001 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
not specified
Remarks on result:
other: QSAR prediction value
Details on results:
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2). The estimated EC50 and ChV values were 0.000396 and 0.000514 mg/L, respectively. However, the chemical is not soluble enough to measure this predicted effect, since its water solubility is 0.0000202 mg/L.
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated value
Conclusions:
The predicted 96-hour EC50 and ChV for green algae were 0.000396 and 0.000514 mg/L, respectively. These values are above the water solubility of the substance, i.e., 0.0000202 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of 1-Propene, 2-methyl-, pentamer (CAS 42278-27-3) for green algae. The 96 -hour EC50 and ChV for green algae were predicted to be 0.000396 and 0.000514 mg/L, respectively. These values area bove the water solubility of the substance, i.e., 0.0000202 mg/L.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Principles of method if other than guideline:
The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.
GLP compliance:
no
Specific details on test material used for the study:
Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 7756-94-7 Representative SMILES structure: CC(C)CCC(C)CCC(C)=C
Analytical monitoring:
no
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: green algae
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0.098 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR prediction value
Duration:
96 h
Dose descriptor:
other: ChV
Effect conc.:
0.059 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
not specified
Remarks on result:
other: QSAR prediction value
Details on results:
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated value
Conclusions:
The predicted 96-hour EC50 and ChV for green algae were 0.098 and 0.059 mg/L, respectively.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of 1-Propene, 2-methyl-, trimer (CAS 7756-94-7) for green algae. The 96 -hour EC50 and ChV for green algae were predicted to be 0.098 mg/L and 0.059 mg/L, respectively.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Principles of method if other than guideline:
The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.
GLP compliance:
no
Specific details on test material used for the study:
Program: ECOSAR v.1.11 (Epi Suite 4.1)

Substance: CAS number: 25167-70-8 SMILES structure: C=C(CC(C)(C)C)C
Analytical monitoring:
no
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: green algae
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
1.419 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR prediction value
Duration:
96 h
Dose descriptor:
other: ChV
Effect conc.:
0.57 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
not specified
Remarks on result:
other: QSAR prediction value
Details on results:
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated value
Conclusions:
The predicted 96-hour EC50 and ChV for green algae were 1.419 and 0.570 mg/L, respectively.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of 2,4,4-Trimethylpentene (CAS 25167-70-8) for green algae. The 96 -hour EC50 and ChV for green algae were predicted to be 1.419 and 0.570 mg/L, respectively.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Principles of method if other than guideline:
The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.
GLP compliance:
no
Specific details on test material used for the study:
Program: ECOSAR v.1.11 (Epi Suite 4.1)

Substance: CAS number: 91053-00-8 Representative SMILES structure: CC(C)CCC(C)CCC(C)CC=C(C)C
Analytical monitoring:
no
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: green algae
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0.007 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.
Duration:
96 h
Dose descriptor:
other: ChV
Effect conc.:
0.006 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
not specified
Remarks on result:
other: Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10X, typically no effects at saturation (NES) are reported.
Details on results:
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2). The estimated EC50 and ChV values were 0.007 and 0.006 mg/L, respectively. However, the chemical is not soluble enough to measure this predicted effect, since its water solubility is 0.001987 mg/L.
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated value
Conclusions:
The predicted 96-hour EC50 and ChV for green algae were 0.007 and 0.006 mg/L, respectively.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of 2,4,4-Trimethylpentene (CAS 25167-70-8) for green algae. The 96 -hour EC50 and ChV for green algae were predicted to be 0.007 and 0.006 mg/L, respectively.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.
Principles of method if other than guideline:
The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.
GLP compliance:
no
Specific details on test material used for the study:
Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 97280-83-6 Representative SMILES structure: C=C(C)CCCCCCCCC
Analytical monitoring:
no
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: green algae
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0.099 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR prediction value
Duration:
96 h
Dose descriptor:
other: ChV
Effect conc.:
0.059 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
not specified
Remarks on result:
other: QSAR prediction value
Details on results:
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated value
Conclusions:
The predicted 96-hour EC50 and ChV for green algae were 0.099 and 0.059 mg/L, respectively.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of Hydrocarbons, C4, 1,3-butadiene-free, polymd., triisobutylene fraction (CAS 91053-01-9) for green algae. The 96 -hour EC50 and ChV for green algae were predicted to be 0.099 and 0.059 mg/L, respectively.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Principles of method if other than guideline:
The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.
GLP compliance:
no
Specific details on test material used for the study:
Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 9003-29-6 Representative SMILES structure: C=C(CC)C(C)C(C)CC(CC)C(C(C)C)
Analytical monitoring:
no
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: green algae
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
ca. 0.007 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR prediction value
Duration:
96 h
Dose descriptor:
other: ChV
Effect conc.:
ca. 0.006 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
not specified
Remarks on result:
other: QSAR prediction value
Details on results:
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2). The estimated EC50 and ChV values were 0.007 and 0.006 mg/L, respectively. However, the chemical is not soluble enough to measure this predicted effect, since its water solubility is 0.00197 mg/L.
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated value
Conclusions:
The predicted 96-hour EC50 and ChV for green algae were 0.007 and 0.006 mg/L, respectively. These values are above the water solubility of the substance, i.e., 0.00197 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of Polybutene (Butene, homopolymer) (CAS 9003-29-6) towards green algae. The 96 -hour EC50 and ChV for green algae were predicted to be 0.007 and 0.006 mg/L, respectively. These values are above the water solubility of the substance, i.e., 0.00197 mg/L.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this endpoint for Category B. Due to the practical difficulties associated with the ecotoxicity testing of Category B (highly variable composition), the use of QSAR toxicity estimates of individual constituents, groups of constituents or read-across constituents is an appropriate alternative. The ECOSAR model is a reliable and appropriate QSAR model to apply to this substance as it is based on a related chemical dataset that calculates the toxicity of neutral organic hydrocarbons whose mode of action is non-polar narcosis. The endpoint calculated here is therefore a reasonable estimate of its baseline toxicity.
Reason / purpose for cross-reference:
(Q)SAR model reporting (QMRF)
Principles of method if other than guideline:
The ECOSAR class program has been developed primarily for the evaluation of neutral organic compounds and organic classes with excess toxicity. The QSARs in the ECOSAR program are developed for chemical classes based on measured test data that have been submitted by industry or they are developed by other sources for chemicals with similar structures, e.g., phenols. Using the measured aquatic toxicity values and estimated Kow values, regression equations can be developed for a class of chemicals. Toxicity values for new chemicals may then be calculated by inserting the Kow value into the regression equation and correcting the resultant value for the molecular weight of the compound.
GLP compliance:
no
Specific details on test material used for the study:
Program: ECOSAR v.1.11 (Epi Suite 4.1)

UVCB: CAS number: 91053-01-9 Representative SMILES structure: CC(C)CCC(C)CCC(C)C
Analytical monitoring:
no
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
not applicable
Test organisms (species):
other: green algae
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
0.078 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
growth rate
Remarks on result:
other: QSAR prediction value
Duration:
96 h
Dose descriptor:
other: ChV
Effect conc.:
0.048 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
not specified
Remarks on result:
other: QSAR prediction value
Details on results:
The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated value
Conclusions:
The predicted 96-hour EC50 and ChV for green algae were 0.078 and 0.048 mg/L, respectively.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of Trimers of butene (dodecene, branched) (CAS 97280-83-6) for green algae. The 96 -hour EC50 and ChV for green algae were predicted to be 0.078 mg/L and 0.0048 mg/L, respectively.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: GLP, guideline, available as an unpublished report, acceptable with restrictions
Qualifier:
according to guideline
Guideline:
OECD Guideline 201 (Alga, Growth Inhibition Test)
GLP compliance:
yes (incl. QA statement)
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material (migrated information):
No data reported
Details on sampling:
At the start of the definitive test, two samples were taken from freshly-prepared control and test media; after 72 hrs, the contents of the replicate flasks for each group were pooled and further samples taken for analysis. Additional samples taken from two flasks containing tributene at nominal concentration of 100mg/L (no algal cells).
Vehicle:
no
Details on test solutions:
The appropriate volume of the test substance, corrected for a density of 0.77 g/mL and purity of 99.6% was added directly to a volumetric flask containing 1 litre of dilution medium, to give an initial concentration of 100 mg/L. The mixture was stirred overnight and left to stand for 4 hours. An aliquot of this mixture was removed from the lower mid-water portion of the resultant mixture for use in the test as a WAF.
Test organisms (species):
Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
Details on test organisms:
Obtained from laboratory culture: Culture Collection of Algae and protozoa (CCAP) SAMS Research services Ltd. Dunstaffnage Marine Laboratory, Dunbeg, Oban, Argyll, Scotland. Stored in an illuminated refrigerator. Sterile algal nutrient medium was inoculated with cells aseptically removed from the slope culture. These primary liquid cultures liquid cultures (100 mL) were incubated for approximately 3 days at temp. 21 - 25°C. Volumes of primary cultures were then aseptically transferred to fresh sterile algal nutrient medium to prepare secondary liquid cultures, incubated to provide inoculum of cell density of 1.68 x106 cells/mL.
Test type:
static
Water media type:
freshwater
Total exposure duration:
72 h
Post exposure observation period:
None
Hardness:
No data reported
Test temperature:
21.8-23.1°C
pH:
7.53-9.42
Dissolved oxygen:
No data reported
Salinity:
Not applicable
Nominal and measured concentrations:
Water accommodated fraction: 100 mg/L
Details on test conditions:
250 ml conical flasks, No renewal for 72 hours, initial cell density: 1 x 104 mg/L, continous lumination, 6 replicates, 6813 lux provided by 6 x 30 W 1 metre fluorescent tubes, determination of cell concentrations: electronic particle counter,
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
> 100 other: mg/L WAF
Nominal / measured:
nominal
Basis for effect:
growth rate
Duration:
72 h
Dose descriptor:
NOEC
Effect conc.:
100 other: mg/L WAF
Nominal / measured:
nominal
Basis for effect:
growth rate
Details on results:
The cell numbers were counted daily to monitor growth and results expressed in terms of the area under the growth curve and growth rate.
Results with reference substance (positive control):
No data reported

The growth rate was reported from the control and WAF loading rate of 100 mg/L

Conclusions:
The ErC50 (72 hours) of tributene was >100 mg/L.
Executive summary:

Due to the low solubility of tributene, the algae were exposed to the test substance as a Water Accommodated Fraction (WAF). This approach is defined as suitable for use for low solubile substances in the OECD 23: Guidance document on aquatic toxicity testing of difficult substances and mixtures. The study followed OECD guideline 201. The WAF loading rate of 100 mg/L was not shown to have an influence on the growth rate of the algae and so a ErC50 (72 hours) of >100mg/L was reported.

Endpoint:
toxicity to aquatic algae and cyanobacteria
Type of information:
experimental study
Adequacy of study:
key study
Study period:
Up to 2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Study followed standard guideline and was conducted according to GLP. There are major limitations in reporting, but study is considered reliable for assessment
Qualifier:
according to guideline
Guideline:
OECD Guideline 201 (Alga, Growth Inhibition Test)
Principles of method if other than guideline:
Saturated solution were used in the study. This is the maximum concentration of the test item that can be achieved under the test conditions in the test medium.
GLP compliance:
yes (incl. QA statement)
Analytical monitoring:
yes
Details on sampling:
Not reported
Vehicle:
no
Test organisms (species):
Desmodesmus subspicatus (previous name: Scenedesmus subspicatus)
Details on test organisms:
Incubated in 500 ml flasks with dilution water at 21-24°C, light regime 12h/d
Test type:
static
Water media type:
freshwater
Limit test:
yes
Total exposure duration:
72 h
Test temperature:
22-24°C
pH:
7.84-8.51
Nominal and measured concentrations:
19.2 mg/L was tested. This is the maximum concentration
Details on test conditions:
The test vessels used were sterile erlenmeyer flasks, volume 250 mL sealed with cotton wool plugs. The initial cell density was 2-5 x103 cells/mL. This was determined using a fluorometer. 6 replicates per limit concentration plus control were used. The light intensity during the study was 60-120 µ E. m2 s-1
Reference substance (positive control):
yes
Remarks:
Potassium dichromate
Duration:
72 h
Dose descriptor:
EC50
Effect conc.:
> 19.2 mg/L
Nominal / measured:
meas. (initial)
Basis for effect:
other: growth rate and yield
Duration:
72 h
Dose descriptor:
NOEC
Effect conc.:
19.2 mg/L
Nominal / measured:
meas. (initial)
Basis for effect:
other: growth rate and yield
Details on results:
No inhibiting effects on growth rate of alga were seen. The ErC50 after 72 hours is therefore considered to be >19.2 mg/L
Results with reference substance (positive control):
The ErC50 of the reference substance potassium dichromate was calculated as 0.69 mg/L (based on nominal concentrations)
Validity criteria fulfilled:
yes
Conclusions:
No inhibiting effects on growth rate of alga were seen. The ErC50 after 72 hours of polybutene is therefore considered to be >19.2 mg/L.
Executive summary:

The study was conducted to guideline method, and meets the validity criteria. There are limitations in reporting, but the study is considered reliable for assessment. No inhibiting effects were seen on the growth rate at the concentration tested. The ErC50 after 72 hours of polybutene is therefore considered to be >19.2 mg/L. The findings of this study are used to read across for the other members of Category B- butylene oligomers.

Description of key information

Two studies were available for streams in this category: Dodecene (CAS 97280-83-6, branched predominant carbon number of C12) and Polybutene (CAS 9003-29-6, predominant carbon number of C16). Huntingdon Life Sciences (2009b) report that due to the low solubility of dodecene, branched a WAF method was used to prepare the stock solution. The 72 hour EC50 was determined to be > 100 mg/L WAF and the NOEC was 100 mg/L WAF. Dr. U. Noack-Labortorien (2009) also used a WAF method was used to prepare the stock solution of butene, homopolymer due to the low solubility of the test substance. The 72 hour EC50 was determined to be > 19.2 mg/L and the NOEC was 19.2 mg/L.

In the absence of experimental data for the other streams in this category, this single result is supported by data predicted using ECOSAR modelling. ECOSAR modelling was used as key study to calculate the LC50 values of six representative Category B constituents and one representative read-across molecule, ranging from C8 to C20. The predicted 72 hour Er50 values for algae range from  0.000396 to 1.419 mg/L. The predicted 72 hour ChV values for algae range from 0.000514 to 0.570 mg/L.

 

In addition to the experimental and ECOSAR data, the aquatic toxicity for the main Category B constituents (C8, C12, C16 and C20 iso-olefins) was predicted by a QSAR, the PETROTOX v4.0 computer model. PETROTOX is a well-documented and peer reviewed model that is widely used across the chemicals industry. The predicted EL50 values for Pseudokirchneriella subcapitata ranged from 2.18 to >1000 mg/L. The predicted EL10 values for Pseudokirchneriella subcapitata ranged from 0.418 to >1000 mg/L.

Key value for chemical safety assessment

Additional information

ECOSAR:

ECOSAR modelling was used as key study to predict the LC50 values of six representative Category B constituents and one representative read-across molecule, ranging from C8 to C20. The 72 hour Er50 and ChV values for algae are reported in the following table:

 

  CAS 25167-70-8 CAS 91053-01-9 CAS 97280-83-6 CAS 7756-94-7 CAS 9003-29-6

CAS 91053-00-8

 CAS 42278-27-3
Information Requirement C8 (Read-across) C12 (Category B) C12 (Category B) C12 (Category B) C12 to C16 (Category B) C16 (Category B) C20 (Category B)

Growth inhibition study on algae (96 h ErC50, mg/L)

 1.419 0.099 0.078 0.098 0.007* 0.007* 0.000396*
Growth inhibition study on algae (ChV, mg/L) 0.570 0.059 0.048 0.059 0.006* 0.006* 0.000514*

* Chemical may not be soluble enough to measure this predicted effect. If the effect level exceeds the water solubility by 10x, typically no effects at saturation (NES) are reported

 

The ChV, or Chronic Value, is defined as the geometric mean of the no observed effect concentration (NOEC) and the lowest observed effect concentration (LOEC). This can be mathematically represented as: ChV = 10^([log (LOEC x NOEC)]/2).

PETROTOX:

The PETROTOX v4.0 model combines a partitioning model used to calculate the aqueous concentration of hydrocarbon constituents with the Target Lipid Model used to calculate acute and chronic toxicity of non-polar narcotic chemicals. PETROTOX computes toxicity based on the summation of the aqueous-phase concentrations of hydrocarbon block(s) that represent a hydrocarbon substance and membrane-water partition coefficients (KMW) that describe the partitioning of the hydrocarbons between the water and organism.

 
The predicted values were:
Species Carbon No. LL50 / EL50 (mg/L) EL10 (mg/L)
Pseudokirchneriella subcapitata C8 2.18 0.418
Pseudokirchneriella subcapitata C12 >1000 0.746
Pseudokirchneriella subcapitata C16 >1000 >1000
Pseudokirchneriella subcapitata C20 >1000 >1000