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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

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

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Ecotoxicological information

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:
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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:But-1-ene CAS number:106-98-9 SMILES structure:C(=C)CC
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.:
1.908 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 this constituent for Daphnia sp. was 1.908 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of but-1-ene for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 1.908 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:But-2-ene, cis- CAS number:590-18-1 SMILES structure:C(=CC)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.:
2.184 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 this constituent for Daphnia sp. was 2.184 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of but-2 -ene, cis- for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 2.184 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:But-2-ene, trans- CAS number:624-64-6 SMILES structure:C(=CC)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.:
2.184 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 this constituent for Daphnia sp. was 2.184 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of but-2 -ene, trans- for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 2.184 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Buta-1,3-diene CAS number:106-99-0 SMILES structure: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.:
2.325 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 this constituent for Daphnia sp. was 2.325 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of buta-1,3-diene for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 2.325 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Butane CAS number:106-97-8 SMILES structure:C(CC)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.:
1.563 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 this constituent for Daphnia sp. was 1.563 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of butane for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 1.563 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Carbon monoxide CAS number:630-08-0 SMILES structure:O1=C=1
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.:
19.883 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 this constituent for Daphnia sp. was 19.883 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of carbon monoxide for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 19.883 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Ethane CAS number:74-84-0 SMILES structure:CC
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.:
4.374 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 this constituent for Daphnia sp. was 4.374 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of ethane for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 4.374 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Ethene [aka ethylene] CAS number:74-85-1 SMILES structure: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.:
4.507 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 this constituent for Daphnia sp. was 4.507 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of ethene [aka ethylene] for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 4.507 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Methane CAS number:74-82-8 SMILES structure: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.:
5.978 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 this constituent for Daphnia sp. was 5.978 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of methane for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 5.978 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Pentane CAS number:109-66-0 SMILES structure: C(CCC)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.:
0.834 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 this constituent for Daphnia sp. was 0.834 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of pentane for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 0.834 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Prop-1-ene CAS number:115-07-1 SMILES structure: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.:
3.327 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 this constituent for Daphnia sp. was 3.327 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of prop-1-ene for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 3.327 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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: Prop-1-ene, 2-methyl- CAS number:115-11-7 SMILES structure: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.:
1.732 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 this constituent for Daphnia sp. was 1.732 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of prop-1-ene, 2 -methyl- for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 1.732 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Propane CAS number:74-98-6 SMILES structure: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.:
2.758 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 this constituent for Daphnia sp. was 2.758 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of propane for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 2.758 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 substance and endpoint. Due to the practical difficulties associated with the ecotoxicity testing of this substance, the use of QSAR toxicity estimates 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:Propane, 2-methyl- CAS number:75-28-5 SMILES structure: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.:
1.774 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 this constituent for Daphnia sp. was 1.774 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of propane, 2 -methyl- for Daphnia sp. The Chronic Value (ChV) for Daphnia sp. was predicted to be 1.774 mg/L.

Endpoint:
long-term toxicity to aquatic invertebrates
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Non-GLP, guideline study, published in peer reviewed literature, fully adequate for assessment.
Qualifier:
according to guideline
Guideline:
other: US EPA 600/4-91-003
Principles of method if other than guideline:
Standard, short-term, chronic toxicity test method developed for US EPA's Whole Effluent Testing Program (US EPA , 1994) followed with modifications to minimise volatization of test chemicals. Individual organisms were tested in 25ml borosilicate glass vials, filled to capacity and closed tightly with teflon PTFE-line silicon septa held in place with poplyproplyene screw on caps. Solutions were renewed daily. Dissolved oxygen was monitored on 24h old solution. Survival, behaviour and reproduction were observed at the time of daily renewal. Tests were continued until 60% of the control animals had completed three broods.
GLP compliance:
not specified
Specific details on test material used for the study:
Details on properties of test surrogate or analogue material :
not applicable
Analytical monitoring:
yes
Details on sampling:
Toxicant concentrations were monitored at the start and end of the experiment. Newly prepared test solution and 24hours old test solution were analysed
Vehicle:
no
Details on test solutions:
stock solution was prepared by adding amounts of chemical below their reported water solubility to dilution water using glass syringes.
Test organisms (species):
Ceriodaphnia dubia
Details on test organisms:
obtained from Aquastar, Inc. (Mobile, Alabama) and cultured in house. Fed an algae and cereal leaf mix.
Test type:
semi-static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
7 d
Post exposure observation period:
none
Hardness:
68.3mg.L-1
Test temperature:
data not reported
pH:
mean 7.598
Dissolved oxygen:
>7.0ppm
Salinity:
not applicable
Nominal and measured concentrations:
Measured concentrations: 0, 12, 21, 38, 114, 221µM. based on reasonably steady-state. Chronic results reported as the geometric mean of the measured concentrations throughout the experiment. Replicates that lost >50% test substance between renewals were excluded (no info on whether this rule was applied).
Details on test conditions:
Light 16hrs: Dark 8hrs
Reference substance (positive control):
no
Duration:
7 d
Dose descriptor:
NOEC
Effect conc.:
38 other: µM
Nominal / measured:
meas. (not specified)
Conc. based on:
test mat.
Basis for effect:
reproduction
Duration:
7 d
Dose descriptor:
LOEC
Effect conc.:
114 other: µM
Nominal / measured:
meas. (not specified)
Conc. based on:
test mat.
Basis for effect:
reproduction
Duration:
7 d
Dose descriptor:
IC50
Effect conc.:
149 other: µM
Nominal / measured:
meas. (not specified)
Conc. based on:
test mat.
Basis for effect:
reproduction
Details on results:
Results equal 7d NOEC 3 mg.L-1, LOEC 8.9 mg.L-1, EC50 11.6 mg.L-1
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
95% confidence limits on IC50 141-155µM
Validity criteria fulfilled:
not specified
Conclusions:
The 7 day NOEC for chronic toxicity to invertebrates is 3mg/L
Executive summary:

Based on standard guideline with acceptable modifications due to volatility of test compound. Measured confirmation of exposure concentrations and results from controls.This is therefore suitable for use as the key study for this endpoint in the EU RAR for benzene (2002).

Description of key information

The members of this category are gases at standard temperature and pressure and will predominantly partition to the atmosphere, what will limit their aquatic toxicity. Consequently, conducting aquatic ecotoxicity tests is technically difficult and based on exposure estimates the test may not be relevant. In addition, it is difficult to assess the toxicity of UVCB streams using standard test methods. Instead, it is more appropriate to consider the toxicity of representative constituents of these streams.

Due to the difficulty associated with conducting aquatic toxicity tests, experimental data is available only for a members of this category: Benzene (CAS 71-43-2). The 7-day NOEC for chronic toxicity for benzene for Ceriodaphnia dubia was 3 mg/L.

 

For the other members of this category, the use of QSAR to predict the ecotoxicity of representative constituents is an appropriate technique for aquatic toxicity. ECOSAR v.1.11 (Epi Suite 4.1) has been used as key QSAR. The representative constituents of the category studied and used as supporting read-across are But-1-ene (CAS 106-98-9),  But-2-ene, cis- (CAS 590-18-1), But-2-ene, trans- (CAS 624-64-6), Buta-1,3-diene (CAS 106-99-0), Butane (CAS 106-97-8), Carbon Monoxide (CAS 630-08-0), Ethane (CAS 74-84-0), Ethene [aka Ethylene] (CAS 74-85-1), Methane (CAS 74-82-8), Pentane (CAS 109-66-0), Prop-1-ene (CAS 115-07-1), Prop-1-ene, 2-methyl- (CAS 115-11-7), Propane (CAS 74-98-6), Propane, 2-methyl- (CAS 75-28-5). The model predicted chronic value for long-term toxicity to aquatic invertebrates to range from 0.834 mg/L - 19.9 mg/L. 

Key value for chemical safety assessment

Additional information

Experimental data

Niederlehner et al., (1998) followed a standard guideline to determine the reproductive toxicity of benzene to Ceriodaphnia dubia. The exposure concentrations were monitored and a 7 days NOEC of 38 µM was reported. This equates to a NOEC of 3 mg/L. This value was also the most conservative chronic endpoint for invertebrates identified in the EU RAR for benzene (2008).

 

QSAR data

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.

 

The predicted values were:

 

Constituent Name CAS number ChV Aq. Inv. (mg/L)
But-1-ene 106-98-9 1.91
But-2-ene, cis- 590-18-1 2.18
But-2-ene, trans- 624-64-6 2.18
Buta-1,3-diene 106-99-0 2.33
Butane 106-97-8 1.56
Carbon Monoxide 630-08-0 19.88
Ethane 74-84-0 4.37
Ethene   [aka Ethylene] 74-85-1 4.51
Methane 74-82-8 5.98
Pentane 109-66-0 0.83
Prop-1-ene 115-07-1 3.33
Prop-1-ene, 2-methyl- 115-11-7 1.73
Propane 74-98-6 2.76
Propane, 2-methyl- 75-28-5 1.77