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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Short-term toxicity to aquatic invertebrates

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Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: non-GLP, guideline study, published in peer reviewed literature, acceptable with restrictions
Qualifier:
according to guideline
Guideline:
OECD Guideline 202 (Daphnia sp. Acute Immobilisation Test)
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:
no
Details on sampling:
not applicable
Vehicle:
no
Details on test solutions:
Reagent-grade chemicals were dissolved in moderately hard artificial water, prescribed by the U.S. EPA. Test solutions spanned a one log-concentration gradient. All test concentrations were nominal values.
Test organisms (species):
Daphnia magna
Details on test organisms:
Juvenile. Cultured under standard conditions, according to OECD guidelines and fed with a mixture of two algae. Strain used originally collected in a pond in West Flanders (Belgium) and has been maintained in the laboratory for more than 10 years.
Test type:
static
Water media type:
freshwater
Limit test:
no
Total exposure duration:
48 h
Post exposure observation period:
none
Hardness:
data not reported
Test temperature:
20°C
pH:
data not reported
Dissolved oxygen:
data not reported
Salinity:
data not reported
Nominal and measured concentrations:
based on nominal concentrations. Nominal test concentrations were not stated.
Details on test conditions:
1 control and 5 toxicant concentrations. Six 10ml glass tubes each containing five Daphnia were used per test concentration.
Reference substance (positive control):
no
Duration:
24 h
Dose descriptor:
EC50
Effect conc.:
10 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
mobility
Duration:
48 h
Dose descriptor:
EC50
Effect conc.:
10 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
mobility
Details on results:
data not reported
Results with reference substance (positive control):
data not reported
Reported statistics and error estimates:
All EC50s were calculated by probit analysis and were expressed in milligrams per liter.
Validity criteria fulfilled:
not specified
Conclusions:
The 48 hour EC50 is 10 mg/L.
Executive summary:

This study follows a standard OECD guideline but concentrations were nominal and not measured. Despite this limitation it is the lowest reported effect value for Daphnia magna, so was used as the key study in EU RAR for bezene (2002).

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
18.728 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 18.728 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 48 -hour LC50 for Daphnia sp. was predicted to be 18.728 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
21.874 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 21.874 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 48 -hour LC50 for Daphnia sp. was predicted to be 21.874 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
21.874 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 21.874 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 48 -hour LC50 for Daphnia sp. was predicted to be 21.874 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
23.639 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 23.639 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 48 -hour LC50 for Daphnia sp. was predicted to be 23.639 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
14.818 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 14.818 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 48 -hour LC50 for Daphnia sp. was predicted to be 14.818 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
307.472 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 307.472 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 48 -hour LC50 for Daphnia sp. was predicted to be 307.472 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
53.369 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 53.369 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 48 -hour LC50 for Daphnia sp. was predicted to be 53.369 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
55.814 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 55.814 mg/L.
Executive summary:

The ECOSAR model was used as a reliable and appropriate QSAR model to predict the baseline toxicity of ethene [aka ehtylene] for Daphnia sp. The 48 -hour LC50 for Daphnia sp. was predicted to be 55.814 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
83.95 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Details on results:
Methane is not soluble enough to measure this predicted effect.
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 83.950 mg/L. However, methane is not soluble enough to measure this predicted effect.
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 48 -hour LC50 for Daphnia sp. was predicted to be 83.950 mg/L. However, methane is not soluble enough to measure this predicted effect.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
6.971 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 6.971 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 48 -hour LC50 for Daphnia sp. was predicted to be 6.971 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
37.06 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 37.060 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 48 -hour LC50 for Daphnia sp. was predicted to be 37.060 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
16.76 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 16.760 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 48 -hour LC50 for Daphnia sp. was predicted to be 16.760 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
29.663 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 29.662 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 48 -hour LC50 for Daphnia sp. was predicted to be 29.662 mg/L.

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR calculation, reliable with restrictions
Justification for type of information:
Measured data are not available for this 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
Total exposure duration:
48 h
Post exposure observation period:
not applicable
Hardness:
not applicable
Test temperature:
not applicable
pH:
not applicable
Dissolved oxygen:
not applicable
Salinity:
not applicable
Nominal and measured concentrations:
not applicable
Details on test conditions:
not applicable
Reference substance (positive control):
no
Key result
Duration:
48 h
Dose descriptor:
LC50
Effect conc.:
17.133 mg/L
Nominal / measured:
estimated
Conc. based on:
other: QSAR prediction
Basis for effect:
mortality
Remarks on result:
other: QSAR prediction value
Results with reference substance (positive control):
not applicable
Reported statistics and error estimates:
not applicable
Validity criteria fulfilled:
not applicable
Remarks:
Calculated
Conclusions:
The predicted 48-hour LC50 for this constituent for Daphnia sp. was 17.133 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 48 -hour LC50 for Daphnia sp. was predicted to be 17.133 mg/L.

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 48-hour EC50 for benzene for Daphnia magna was 10 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 this endpoint. 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 EC50 for short-term toxicity to aquatic invertebrates to range from 6.97 mg/L to 307 mg/L.

Key value for chemical safety assessment

Additional information

Experimental data

The lowest 48 hour EC50 was reported by Janssen and Persoone (1993). The study design followed the standard OECD 202 guideline and used Daphnia magna. Although this study only reports nominal exposure concentrations it is selected as the key study as it was identified as such 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 EC50 Aq. Inv. (mg/L)
But-1-ene 106-98-9 18.73
But-2-ene, cis- 590-18-1 21.87
But-2-ene, trans- 624-64-6 21.87
Buta-1,3-diene 106-99-0 23.64
Butane 106-97-8 14.82
Carbon Monoxide 630-08-0 307.47
Ethane 74-84-0 53.37
Ethene   [aka Ethylene] 74-85-1 55.81
Methane 74-82-8 84.0*
Pentane 109-66-0 6.97
Prop-1-ene 115-07-1 37.06
Prop-1-ene, 2-methyl- 115-11-7 16.76
Propane 74-98-6 29.66
Propane, 2-methyl- 75-28-5 17.13

 *Methane is not soluble enough to measure this predicted effect.