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Ecotoxicological information

Long-term toxicity to aquatic invertebrates

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Endpoint:
long-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 Calculation
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted EL10 for the UVCB substance was >1000 mg/L.
Executive summary:

The QSAR predicted EL10 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:
long-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 Calculation
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted EL10 for the UVCB substance was >1000 mg/L.
Executive summary:

The QSAR predicted EL10 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:
long-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 Calculation
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
> 1 000 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted EL10 for the UVCB substance was >1000 mg/L.
Executive summary:

The QSAR predicted EL10 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:
long-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 Calculation
Reference substance (positive control):
not required
Key result
Duration:
21 d
Dose descriptor:
EL10
Effect conc.:
0.992 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
Remarks on result:
other: QSAR predicted value
Validity criteria fulfilled:
yes
Conclusions:
The QSAR predicted EL10 for the UVCB substance was 0.992 mg/L.
Executive summary:

The QSAR predicted EL10 for the UVCB substance for Daphnia magna was 0.992 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:
long-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: 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
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):
not specified
Remarks:
Not reported
Key result
Dose descriptor:
other: ChV
Effect conc.:
0 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
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 ChV for Daphnia sp. was 0.0000196 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 Chronic Value (ChV) for Daphnia sp. was predicted to be 0.0000196 mg/L.

Endpoint:
long-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: 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
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):
not specified
Remarks:
Not reported
Key result
Dose descriptor:
other: ChV
Effect conc.:
0.008 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
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 ChV for Daphnia sp. was 0.008 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 Chronic Value (ChV) for Daphnia sp. was predicted to be 0.008 mg/L.

Endpoint:
long-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)

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
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):
not specified
Remarks:
Not reported
Key result
Dose descriptor:
other: ChV
Effect conc.:
0.143 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
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 ChV for Daphnia sp. was 0.143 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 Chronic Value (ChV) for Daphnia sp. was predicted to be 0.143 mg/L.

Endpoint:
long-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: 91053-00-8 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
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):
not specified
Remarks:
Not reported
Key result
Dose descriptor:
other: ChV
Effect conc.:
0 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
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 ChV for Daphnia sp. was 0.000463 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 Chronic Value (ChV) for Daphnia sp. was predicted to be 0.000463 mg/L.

Endpoint:
long-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: 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
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):
not specified
Remarks:
Not reported
Key result
Dose descriptor:
other: ChV
Effect conc.:
0.008 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
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 ChV for Daphnia sp. was 0.008 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 Chronic Value (ChV) for Daphnia sp. was predicted to be 0.008 mg/L.

Endpoint:
long-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: 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
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):
not specified
Remarks:
Not reported
Key result
Dose descriptor:
other: ChV
Effect conc.:
0 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
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 ChV for Daphnia sp. was 0.000459 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 Chronic Value (ChV) for Daphnia sp. was predicted to be 0.000459 mg/L.

Endpoint:
long-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
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):
not specified
Remarks:
Not reported
Key result
Dose descriptor:
other: ChV
Effect conc.:
0.006 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
reproduction
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 ChV for Daphnia sp. was 0.006 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 Chronic Value (ChV) for Daphnia sp. was predicted to be 0.006 mg/L.

Description of key information

Due to the absence of experimental data, 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 ChV values for aquatic invertebrates range from 0.0000196 to 1.143 mg/L.

 
In addition of the ECOSAR data, the aquatic toxicity was predicted for the main Category B constituents (C8, C12, C16 and C20 iso-olefins) 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 EL10 values for Daphnia magna ranged from 0.992 to >1000 mg/L.
 

Key value for chemical safety assessment

Additional information

ECOSAR:

Due to the absence of experimental data,ECOSAR modelling was used as key study to predict the LC50 values of six representative Category B constituents and one representative read-across molecules, ranging from C8 to C20. The ChV 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)
Long-term toxicity testing invertebrates (Daphnia) (ChV, mg/L) 1.143 0.008 0.006 0.008 0.000459 0.000463 0.0000196
 
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. EL10 (mg/L)
Daphnia magna C8 0.992
Daphnia magna C12 >1000
Daphnia magna C16 >1000
Daphnia magna C20 >1000