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Ecotoxicological information

Short-term toxicity to aquatic invertebrates

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Endpoint:
short-term toxicity to aquatic invertebrates
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):
Daphnia magna
Test type:
other: QSAR
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
LL50
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mobility
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted LL50 for the UVCB substance was >1000 mg/L.
Executive summary:

The QSAR predicted LL50 for the UVCB substance for Daphnia magna was >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:
short-term toxicity to aquatic invertebrates
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):
Daphnia magna
Test type:
other: QSAR
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
LL50
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mobility
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted LL50 for the UVCB substance was >1000 mg/L.
Executive summary:

The QSAR predicted LL50 for the UVCB substance for Daphnia magna was >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:
short-term toxicity to aquatic invertebrates
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):
Daphnia magna
Test type:
other: QSAR
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
LL50
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mobility
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted LL50 for the UVCB substance was >1000 mg/L.
Executive summary:

The QSAR predicted LL50 for the UVCB substance for Daphnia magna was >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:
short-term toxicity to aquatic invertebrates
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):
Daphnia magna
Test type:
other: QSAR
Reference substance (positive control):
not required
Key result
Duration:
48 h
Dose descriptor:
LL50
Effect conc.:
5.18 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mobility
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicteed LL50 for the UVCB substance was 5.18 mg/L.
Executive summary:

The QSAR predicted LL50 for the UVCB substance for Daphnia magna was 5.18 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:
short-term toxicity to aquatic invertebrates
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: 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):
Daphnia sp.
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 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
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
ca. 0 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Details on results:
The estimated LC50 value was 0.0000271 mg/L. 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
Conclusions:
The 96-hour LC50 for Daphnia sp. was predicted to be 0.0000271 mg/L, which is 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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.0000271 mg/L, which is above the water solubility of the substance, i.e., 0.0000202 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
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: 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):
Daphnia sp.
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 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
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.029 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for Daphnia sp. was 0.029 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-, trimer (CAS 7756-94-7) for Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.029 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
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)

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):
Daphnia sp.
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 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
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.861 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for Daphnia sp. was 0.861 mg/L.
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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.861 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
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: 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):
Daphnia sp.
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 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
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.001 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for Daphnia sp. was 0.00106 mg/L.
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., tetraisobutylene fraction (CAS 91053-00-8) for Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.00106 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
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):
Daphnia sp.
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 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
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.029 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for Daphnia sp. was 0.029 mg/L.
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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.029 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
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: 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):
Daphnia sp.
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 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
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.001 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for Daphnia sp. was 0.00105 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) for Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.00105 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
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):
Daphnia sp.
Details on test organisms:
not applicable
Test type:
not specified
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 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
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
0.021 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for Daphnia sp. was 0.021 mg/L.
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 Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 0.021 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
experimental study
Adequacy of study:
key study
Study period:
10-10-2000 to 13-12-2000
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: This is a GLP compliant, guideline study. There are minor restrictions in design and/or reporting but it is otherwise adequate for assessment.
Qualifier:
according to guideline
Guideline:
OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
Deviations:
not specified
GLP compliance:
yes (incl. QA statement)
Remarks:
Infracor
Analytical monitoring:
yes
Details on sampling:
Samples of test substance were tested to determine their concentrations at 0 and 48 h.
Vehicle:
not specified
Details on test solutions:
Six concentrations of test substance and one control were prepared. The method of test solution preparation was not reported.
Test organisms (species):
Daphnia magna
Details on test organisms:
Daphnia magna Straus, Clone 5 were bred in-house. Females were separated from the offspring 24 h before the start of the test. The litter produced overnight were used for the test.
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Hardness:
250 mg/L CaCo3
Test temperature:
20 +- 1 ⁰C
pH:
At 48 h, pH ranged between 8.0 - 8.1
Dissolved oxygen:
At 48 h, 95 - 101 %
Salinity:
Not applicable
Nominal and measured concentrations:
Measured. 0.40, 0.35, 0.97, 1.26, 1.75, 4.63 mg/L
Details on test conditions:
Test vessels were 25 mL test tubes, they were filled with 20 mL of test solution and closed tightly. Six concentrations of test substance and 1 control were tested. 20 organisms were used in 4 parallel sets of 5. There was no aeration or feeding during the test and the organisms were kept in darkness.
Reference substance (positive control):
yes
Remarks:
potassium dichromate
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
> 3.1 mg/L
Nominal / measured:
meas. (geom. mean)
Conc. based on:
test mat.
Basis for effect:
mobility
Results with reference substance (positive control):
1.0 mg/L potassium dichromate caused 45% immobilisation at 24 h. 2.0 mg/L potassium dichromate caused 100% immobilisation at 24 h.
Reported statistics and error estimates:
Not reported
Validity criteria fulfilled:
yes
Conclusions:
The 48 h EC50 for Daphnia magna was > 3.10 mg/L.
Executive summary:

The 48 h EC50 for Daphnia magna was > 3.10 mg/L. This study is GLP compliant and follows a standard guideline. There are minor restrictions in design and/or reporting but it is otherwise adequate for assessment. The study is therefore considered reliable for assessment and date from it can be read across to other members of the category.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2009
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 202 (Daphnia sp. Acute Immobilisation 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
Analytical monitoring:
yes
Details on sampling:
At the start of the definitive test, one sample was taken from the freshly-prepared control and test media; after 48hrs, the content of the replicate vessels for each group were pooled and further samples taken for analysis.
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):
Daphnia magna
Details on test organisms:
Daphnia magna were cultured in-house. Stock cultures were maintained in glass vesslels containing approximately 0.5-0.8 litres of Elendt M4 culture medium in a temperature controlled laboratory at 20 ± 2°C, photoperiod of 16 hours light: 8 hours dark. Culture medium was renewed 3 times a week. 4 replicates of 5 individuals per test vessle were exposed in each control and test group.
Test type:
static
Water media type:
freshwater
Total exposure duration:
48 h
Post exposure observation period:
None
Hardness:
270mg/L
Test temperature:
19.8 - 21.1°C
pH:
7.67-7.87
Dissolved oxygen:
98 - 107 %ASV
Salinity:
Not applicable
Nominal and measured concentrations:
Water accommodated fraction: 100 mg/L
Details on test conditions:
Daphnia, less than 24 hours old were exposed to the test concentration and test medium. 5 individuals in 4 replicates were used. A photoperiod of 16:8 light:dark was used. Daphnia were exposed to the test or control medium for a period of 48 hours without renewal of test media.
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
> 100 other: mg/L WAF
Nominal / measured:
nominal
Details on results:
The WAF loading rate of 100 mg/L did not have an affect on the Daphnia, as such the EC50 can be concluded to be >100 mg/L
Results with reference substance (positive control):
No data reported
Reported statistics and error estimates:
No data reported
Validity criteria fulfilled:
yes
Conclusions:
The EC50 (48 hours) of Dodecene (97280-83-6) was >100 mg/L
Executive summary:

Due to the low solubility of Dodecene (97280-83-6), the Daphnia were exposed to the test substance as a Water Accommodated Fraction (WAF). This approached 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 202. The WAF loading rate of 100 mg/L was not shown to have an effect on the Daphnia and so a EC50 (48 hours) of >100 mg/L was reported.

Description of key information

Two studies were available for the stream Dodecene, branched (CAS97280 -83 -6), predominant carbon number of C12. Huntingdon Life Sciences (2009a) report that due to the low solubility of the test substance a WAF method was used to prepare the stock solution. The 48 hour EC50 was determined to be > 100 mg/L WAF. The second stiudy, Infracor (2000), provided no detail on how the stock solution was prepared, however the exposure concentrations were confirmed by analysis at the start and end of the test. The highest exposure concentration which could be produced was 3.1 mg/L (geometric mean). No effects were observed at any test concentrations, so the 48 hour EC50 was therefore determined to be > 3.1 mg/L.

In the absence of measured data for the other category members, ECOSAR predictions (part of EPISuite V4.0) were used to predict toxicity based on representative members of the category. 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 predicted 48 hour LC50 values for aquatic invertebrates range from  0.0000271 to 0.861 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 Daphnia magna ranged from 5.18 to >1000 mg/L.

Key value for chemical safety assessment

Additional information

ECOSAR:

ECOSAR (part of EPISuite V4.0) was used to predict toxicity based on representative members of the category. 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 48 hour LC50 values for aquatic invertebrates 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)
Short-term toxicity testing on aquatic inverts (48 h LC50, mg/L) 0.861 0.029 0.021 0.029 0.00105 0.00106 0.0000271*

* 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

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)
Daphnia magna C8 5.18
Daphnia magna C12 >1000
Daphnia magna C16 >1000
Daphnia magna C20 >1000