Hydrocarbons, C4, 1,3-butadiene-free, polymd., triisobutylene fraction

Short-term toxicity to fish

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

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

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

other: QSAR

Water media type:

other: QSAR

Limit test:

no

Total exposure duration:

96 h

Reference substance (positive control):

not required

Key result

Duration:

96 h

Dose descriptor:

LL50

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR

Basis for effect:

mortality (fish)

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 for the UVCB substance for Onchorynchus mykiss 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.

Reference 2

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

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

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

other: QSAR

Water media type:

other: QSAR

Limit test:

no

Total exposure duration:

96 h

Reference substance (positive control):

not required

Key result

Duration:

96 h

Dose descriptor:

LL50

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR

Basis for effect:

mortality (fish)

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 for the UVCB substance for Onchorynchus mykiss 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.

Reference 3

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

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

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

other: QSAR

Water media type:

other: QSAR

Limit test:

no

Total exposure duration:

96 h

Reference substance (positive control):

not required

Key result

Duration:

96 h

Dose descriptor:

LL50

Effect conc.:

> 1 000 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR

Basis for effect:

mortality (fish)

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 for the UVCB substance for Onchorynchus mykiss 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.

Reference 4

Endpoint:

short-term toxicity to fish

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

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

Test organisms (species):

Oncorhynchus mykiss (previous name: Salmo gairdneri)

Test type:

other: QSAR

Water media type:

other: QSAR

Limit test:

no

Total exposure duration:

96 h

Reference substance (positive control):

not required

Key result

Duration:

96 h

Dose descriptor:

LL50

Effect conc.:

2.97 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR

Basis for effect:

mortality (fish)

Remarks on result:

other: QSAR predicted value

Validity criteria fulfilled:

yes

Conclusions:

The QSAR predicted LL50 for the UVCB substance was 2.97 mg/L.

Executive summary:

The QSAR predicted LL50 for for the UVCB substance for Onchorynchus mykiss was 2.97 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.

Reference 5

Endpoint:

short-term toxicity to fish

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:

not specified

Remarks:

This is a calculated value

Specific details on test material used for the study:

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: fish

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

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

ca. 0 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality (fish)

Remarks on result:

other: QSAR prediction value

Details on results:

The estimated LC50 value was 0.0000233 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 value

Conclusions:

The predicted 96-hour LC50 for fish was predicted to be 0.0000233 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 fish. The 96 -hour LC50 for fish was predicted to be 0.0000233 mg/L, which is above the water solubility of the substance, i.e., 0.0000202 mg/L.

Reference 6

Endpoint:

short-term toxicity to fish

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:

not specified

Remarks:

This is a calculated value

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: fish

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

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

0.035 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality (fish)

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 value

Conclusions:

The predicted 96-hour LC50 for fish was 0.035 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 fish. The 96 -hour LC50 for fish was predicted to be 0.035 mg/L.

Reference 7

Endpoint:

short-term toxicity to fish

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:

not specified

Remarks:

This is a calculated value

Specific details on test material used for the study:

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: fish

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

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

1.252 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality (fish)

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 value

Conclusions:

The predicted 96-hour LC50 for fish was 1.252 mg/L.

Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to estimate the baseline toxicity of 2,4,4 -Trimethylpentene (CAS 25167-70-8) for fish. The 96 -hour LC50 for fish was predicted to be 1.252 mg/L.

Reference 8

Endpoint:

short-term toxicity to fish

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:

not specified

Remarks:

This is a calculated value

Specific details on test material used for the study:

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):

other: fish

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

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

0.001 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality (fish)

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 value

Conclusions:

The predicted 96-hour LC50 for fish was 0.00109 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 fish. The 96 -hour LC50 for fish was predicted to be 0.00109 mg/L.

Reference 9

Endpoint:

short-term toxicity to fish

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:

not specified

Remarks:

This is a calculated value

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: fish

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

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

0.035 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality (fish)

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 value

Conclusions:

The predicted 96-hour LC50 for fish was 0.035 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 fish. The 96 -hour LC50 for fish was predicted to be 0.035 mg/L.

Reference 10

Endpoint:

short-term toxicity to fish

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:

not specified

Remarks:

This is a calculated value

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: fish

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

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

0.001 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality (fish)

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 value

Conclusions:

The predicted 96-hour LC50 for fish was 0.00108 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 fish. The 96 -hour LC50 for fish was predicted to be 0.00198 mg/L.

Reference 11

Endpoint:

short-term toxicity to fish

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:

not specified

Remarks:

This is a calculated value

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: fish

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

Key result

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

0.026 mg/L

Nominal / measured:

estimated

Conc. based on:

other: QSAR prediction

Basis for effect:

mortality (fish)

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 value

Conclusions:

The predicted 96-hour LC50 for fish was 0.026 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 fish. The 96 -hour LC50 for fish was predicted to be 0.026 mg/L.

Reference 12

Endpoint:

short-term toxicity to fish

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2002

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Study is conducted according to a standard guideline, there are minor limitations in reporting but otherwise considered acceptable for assessment

Qualifier:

according to guideline

Guideline:

OECD Guideline 203 (Fish, Acute Toxicity Test)

GLP compliance:

not specified

Analytical monitoring:

yes

Vehicle:

no

Test organisms (species):

Cyprinus carpio

Details on test organisms:

Obtained from Di Mamma: Brakel, Netherlands. Held in dechlorinated drinking water in 200 L tanks or in 300 L glass tanks at 20°C ± 2°C with continuous flow. The daily amouint of feed is aprrox 2 % of the body weight. Animals were left in quarantine for 14 days before used in the tests.

Test type:

semi-static

Water media type:

freshwater

Limit test:

yes

Total exposure duration:

96 h

Hardness:

14° dH

Test temperature:

20.4°C

pH:

7.8-8.4

Dissolved oxygen:

97 -100 % oxygen saturation

Nominal and measured concentrations:

Only measured concentration of 1.55 mg/L reported as this is the highest concentration which could be tested under the experimental conditions (1.55 mg/L is the solubility of the substance)

Details on test conditions:

The test vessels used were 20 L tanks which were continously aerated. 10 animals were held per tank under a photoperiod of 16/8 h

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

> 1.55 mg/L

Nominal / measured:

meas. (geom. mean)

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Details on results:

No mortality was observed at any of the test concentrations. LC50 >1.55 mg/L

Results with reference substance (positive control):

Not reported

Validity criteria fulfilled:

yes

Conclusions:

No mortality was observed at any of the test concentrations. The LC50 therefore could not be calculated, but is considered to by >1.55 mg/L (the highest concentration tested)

Executive summary:

The study followed a standard guideline and GLP. There are major limitations in reporting but study is otherwise considered reliable for assessment. The substance used in this study (tetrabutene) falls within Category B and so can be predicted to have a representative toxicity. Use of information from this substance for this endpoint is considered acceptable.

Reference 13

Endpoint:

short-term toxicity to fish

Type of information:

experimental study

Adequacy of study:

disregarded due to major methodological deficiencies

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

other: A summary of a proprietary study has been reviewed but the full study not yet obtained. From the summary the study appears suitable for use, but will need to be reviewed in full to determine reliability.

Qualifier:

according to guideline

Guideline:

other: DIN 38 412, part L15

Principles of method if other than guideline:

The study was performed according to German national standard

GLP compliance:

no

Analytical monitoring:

no

Details on test solutions:

The test solution was prepared by adding the test item to the test media without any pretreatment. Subsequently the fish were placed into the test aquaria

Test organisms (species):

Leuciscus idus

Details on test organisms:

Leuciscus idus (gloden variety). Supplier: Fish farm Paul Eggers, 2354 Hohenwestedt, Germany.
Mean body length: 7.2 cm (range 6.2 - 7.9 cm), mean body weight: 3.5 g (range 2.4 - 4.4 g)
Corpulence factor of the test fish batch: 0.9

Test type:

static

Water media type:

freshwater

Limit test:

no

Total exposure duration:

96 h

Hardness:

Total hardness: 2.5 mmol/L

Test temperature:

21oC

pH:

7.1 - 7.6

Dissolved oxygen:

7.6 - 8.6 mg/L

Nominal and measured concentrations:

Nominal test concentrations: 5000 and 10000 mg/L (based on the results of a range-finding test) In addition, a control was tested in parallel

Details on test conditions:

Test Procedure: reconstituted freshwater according to DIN 38412, Part II 1982.
Continuous aeration with oil free air.
Volume of water: 10 L. No. animals per test concentration and control: 10, Loading rate (g fish/L test water): 3.5. Test vessels: glass aquaria (30 x 22 x24 cm). 3 day acclimation to test conditions. Photoperiod: 16 : 8 hours day:night regime. Aeration: slight. Withdrawal of food: 1 day before and during exposure. Observation time 1,4,24,48,72 and 96 h. Endpoints investigated: mortality and symptoms of intoxication

Duration:

96 h

Dose descriptor:

NOEC

Effect conc.:

10 000 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Duration:

96 h

Dose descriptor:

LC0

Effect conc.:

10 000 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Duration:

96 h

Dose descriptor:

LC50

Effect conc.:

> 10 000 mg/L

Nominal / measured:

nominal

Conc. based on:

test mat.

Basis for effect:

mortality (fish)

Sublethal observations / clinical signs:

No symptoms observed. The dead of one fish in the lowest concentration was obviously not substance-related and was therefore not considered for the results.

Conclusions:

The LC50 of dodecene (branched trimers of butene) was measured as >10,000 mg/L

Executive summary:

A summary of the study has been obtained but the full study report will need to be reviewed in order to determine the reliability. Based on the summary, the LC50 of dodecene (branched trimers of butene) was measured as >10,000 mg/l

Description of key information

Toxicity data was available for tetrabutene (C16) (Infracor (Speikamp), 2002), which reported the 96 hour fish LC50 to be >1.55 mg/L, that is, above the highest saturation concentration. 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 predict the LC50 values of six representative Category B constituents and one representative read-across molecule, ranging from C8 to C20. The 96 hour LC50 values for fish range from 0.0000233 to 1.252 mg/L.

 

In addition to the 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 computer model. Petrotox is a well-documented and peer reviewed model that is widely used across the chemicals industry. The predicted LL50 values for Oncorhynchus mykiss ranged from 2.97 to >1000 mg/L.

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 96 hour LC50 values for fish 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 fish (96 h LC50, mg/L)	1.252	0.035	0.026	0.035	0.00108	0.00109	0.0000233*

* 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)
Oncorhynchus mykiss	C8	2.97
Oncorhynchus mykiss	C12	>1000
Oncorhynchus mykiss	C16	>1000
Oncorhynchus mykiss	C20	>1000