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Ecotoxicological information

Short-term toxicity to fish

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Endpoint:
short-term toxicity to fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2008
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, TGD guideline, QSAR calculation, acceptable with restriction
Justification for type of information:
QSAR prediction
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 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:
SMILES used as input for the calculation:

Butane: CCCC
Analytical monitoring:
not required
Details on sampling:
No data reported
Vehicle:
not specified
Details on test solutions:
No data reported
Test organisms (species):
other: Fish, no other information
Details on test organisms:
No data reported
Test type:
other: QSAR calculation
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
No data reported
Hardness:
No data reported
Test temperature:
No data reported
pH:
No data reported
Dissolved oxygen:
No data reported
Salinity:
No data reported
Nominal and measured concentrations:
No data reported
Details on test conditions:
No data reported
Reference substance (positive control):
not specified
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
24.11 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
not specified
Details on results:
No data reported
Results with reference substance (positive control):
No data reported
Reported statistics and error estimates:
No data reported
Sublethal observations / clinical signs:

The substance is within the range of logkow and molecular weight allowed by ECOSAR. The training set of the model for this endpoint and chemical class is sufficiently large and contains chemicals that are closely related to the target substance (hydrocarbons). The chemical class to which the target substance was assigned (neutral organics) is correct, as it is a hydrocarbon acting via non-polar narcosis. Therefore the prediction is considered within domain.

Validity criteria fulfilled:
not applicable
Remarks:
Calculation
Conclusions:
The 96 hour LC50 for fish is estimated to be 24.11 mg/L in fresh water.
Executive summary:

No experimental data are available for the effect of butane on the short term toxicity of fish so QSAR calculations were used to estimate result. ECOSAR Program v1.00. in EPI Suite v4.00 has been used which is acceptable with restrictions. The 96 hour LC50 for fish is estimated to be 24.11 mg/L in fresh water.

Endpoint:
short-term toxicity to fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2008
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, TGD guideline, QSAR calculation, acceptable with restriction
Justification for type of information:
QSAR prediction
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 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:
SMILES used as input for the calculation:

Ethane: CC
Analytical monitoring:
not required
Details on sampling:
No data reported
Vehicle:
not specified
Details on test solutions:
No data reported
Test organisms (species):
other: Fish, no other information
Details on test organisms:
No data reported
Test type:
other: QSAR calculation
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
No data reported
Hardness:
No data reported
Test temperature:
No data reported
pH:
No data reported
Dissolved oxygen:
No data reported
Salinity:
No data reported
Nominal and measured concentrations:
No data reported
Details on test conditions:
No data reported
Reference substance (positive control):
not specified
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
91.42 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
not specified
Details on results:
The value estimated is greater than the solubility of ethane in water.
Results with reference substance (positive control):
No data reported
Reported statistics and error estimates:
No data reported
Sublethal observations / clinical signs:

The substance is within the range of logkow and molecular weight allowed by ECOSAR. The training set of the model for this endpoint and chemical class is sufficiently large and contains chemicals that are closely related to the target substance (hydrocarbons). The chemical class to which the target substance was assigned (neutral organics) is correct, as it is a hydrocarbon acting via non-polar narcosis. Therefore the prediction is considered within domain.

Validity criteria fulfilled:
not applicable
Remarks:
Calculation
Conclusions:
The 96 hour LC50 for fish is estimated to be 91.42 mg/L in fresh water. The value estimated is greater than the solubility of ethane in water.
Executive summary:

No experimental data are available for the effect of ethane on the short term toxicity of fish so QSAR calculations have been used to estimate result. ECOSAR Program v1.00. in EPI Suite v4.00 was used which is acceptable with restrictions. The 96 hour LC50 for fish is estimated to be 91.42 mg/L in fresh water. The value estimated is greater than the solubility of ethane in water.

Endpoint:
short-term toxicity to fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2008
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, TGD guideline, QSAR calculation, acceptable with restriction
Justification for type of information:
QSAR prediction
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 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:
SMILES used as input for the calculation:

Isobutane: CC(C)C

Analytical monitoring:
not required
Details on sampling:
No data reported
Vehicle:
not specified
Details on test solutions:
No data reported
Test organisms (species):
other: Fish, no other information
Details on test organisms:
No data reported
Test type:
other: QSAR calculation
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
No data reported
Hardness:
No data reported
Test temperature:
No data reported
pH:
No data reported
Dissolved oxygen:
No data reported
Salinity:
No data reported
Nominal and measured concentrations:
No data reported
Details on test conditions:
No data reported
Reference substance (positive control):
not specified
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
29.98 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
not specified
Details on results:
No data reported
Results with reference substance (positive control):
No data reported
Reported statistics and error estimates:
No data reported
Sublethal observations / clinical signs:

The substance is within the range of logkow and molecular weight allowed by ECOSAR. The training set of the model for this endpoint and chemical class is sufficiently large and contains chemicals that are closely related to the target substance (hydrocarbons). The chemical class to which the target substance was assigned (neutral organics) is correct, as it is a hydrocarbon acting via non-polar narcosis. Therefore the prediction is considered within domain.

Validity criteria fulfilled:
not applicable
Remarks:
Calculation
Conclusions:
The 96 hour LC50 for fish is estimated to be 29.98 mg/L in fresh water.
Executive summary:

No experimental data are available for the effect of isobutane on the short term toxicity of fish so QSAR calculations were used to estimate result. ECOSAR Program v1.00. in EPI Suite v4.00 has been used which is acceptable with restrictions. The 96 hour LC50 for fish is estimated to be 29.98 mg/L in fresh water.

Endpoint:
short-term toxicity to fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2008
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, TGD guideline, QSAR calculation, acceptable with restriction
Justification for type of information:
QSAR prediction
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 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:
SMILES used as input for the calculation:

Methane: C
Analytical monitoring:
not required
Details on sampling:
No data reported
Vehicle:
not specified
Details on test solutions:
No data reported
Test organisms (species):
other: Fish, no other information
Details on test organisms:
No data reported
Test type:
other: QSAR calculation
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
No data reported
Hardness:
No data reported
Test temperature:
No data reported
pH:
No data reported
Dissolved oxygen:
No data reported
Salinity:
No data reported
Nominal and measured concentrations:
No data reported
Details on test conditions:
No data reported
Reference substance (positive control):
not specified
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
147.54 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
not specified
Details on results:
The value estimated is greater than the solubility of methane in water.
Results with reference substance (positive control):
No data reported
Reported statistics and error estimates:
No data reported
Sublethal observations / clinical signs:

The substance is within the range of logkow and molecular weight allowed by ECOSAR. The training set of the model for this endpoint and chemical class is sufficiently large and contains chemicals that are closely related to the target substance (hydrocarbons). The chemical class to which the target substance was assigned (neutral organics) is correct, as it is a hydrocarbon acting via non-polar narcosis. Therefore the prediction is considered within domain.

Validity criteria fulfilled:
not applicable
Remarks:
Calculation
Conclusions:
The 96 hour LC50 for fish is estimated to be 147.54 mg/L in fresh water. The value estimated is greater than the solubility of methane in water.
Executive summary:

No experimental data are available for the effect of methane on the short term toxicity of fish so QSAR calculations have been used to estimate result. ECOSAR Program v1.00. in EPI Suite v4.00 was used which is acceptable with restrictions. The 96 hour LC50 for fish is estimated to be 147.54 mg/L in fresh water. The value estimated is greater than the solubility of methane in water.

Endpoint:
short-term toxicity to fish
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2008
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Non GLP, TGD guideline, QSAR calculation, acceptable with restriction
Justification for type of information:
QSAR prediction
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 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:
SMILES used as input for the calculation:

Propane: CCC
Analytical monitoring:
not required
Details on sampling:
No data reported
Vehicle:
not specified
Details on test solutions:
No data reported
Test organisms (species):
other: Fish, no other information
Details on test organisms:
No data reported
Test type:
other: QSAR calculation
Water media type:
freshwater
Limit test:
no
Total exposure duration:
96 h
Post exposure observation period:
No data reported
Hardness:
No data reported
Test temperature:
No data reported
pH:
No data reported
Dissolved oxygen:
No data reported
Salinity:
No data reported
Nominal and measured concentrations:
No data reported
Details on test conditions:
No data reported
Reference substance (positive control):
not specified
Key result
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
49.47 mg/L
Nominal / measured:
estimated
Conc. based on:
test mat.
Basis for effect:
not specified
Details on results:
No data reported
Results with reference substance (positive control):
No data reported
Reported statistics and error estimates:
No data reported
Sublethal observations / clinical signs:

The substance is within the range of logkow and molecular weight allowed by ECOSAR. The training set of the model for this endpoint and chemical class is sufficiently large and contains chemicals that are closely related to the target substance (hydrocarbons). The chemical class to which the target substance was assigned (neutral organics) is correct, as it is a hydrocarbon acting via non-polar narcosis. Therefore the prediction is considered within domain.

Validity criteria fulfilled:
not applicable
Remarks:
Calculation
Conclusions:
The 96 hour LC50 for fish is estimated to be 49.47 mg/L in fresh water.
Executive summary:

No experimental data are available for the effect of propane on the short term toxicity of fish so QSAR calculations were used to estimate result. ECOSAR Program v1.00. in EPI Suite v4.00 has been used which is acceptable with restrictions. The 96 hour LC50 for fish is estimated to be 49.47 mg/L in fresh water.

Description of key information

The estimated LC50 for toxicity to fish was calculated to range from 24.11 to 147.54 mg/L in fresh water.

Key value for chemical safety assessment

Fresh water fish

Fresh water fish
Dose descriptor:
LC50
Effect concentration:
24.11 mg/L

Additional information

No experimental data were available on the short-term toxic effects of category members on fish. Due to the difficulty associated with aquatic toxicity testing with gases, QSAR calculations are considered suitable to estimate the effect concentration. ECOSAR Program v1.00 in EPI Suite v4.00 was used, which is acceptable with restrictions. The ECOSAR model is a reliable and appropriate QSAR model to apply to these substances 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.

QSAR calculations were conducted for substances which are representative of the carbon numbers of the members of the category (methane, ethane, propane, butane and isobutane). The 96 hour LC50 for fish is estimated to range from 24.11 to 147.54 mg/L in fresh water, which is above the water solubility for these substances.