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EC number: 606-804-3 | CAS number: 21606-04-2
Short-term toxicity to fish
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: VEGA NIC 1.1.1
2. MODEL: Fathead Minnow LC50 96h (EPA) 1.0.7
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the acute toxicity to fish.
Fathead Minnow LC50 96h (EPA) 1.0.7. - Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- 11.43 mg/L
- Details on results:
- Prediction is 11.43 mg/L, the result appears reliable:
- the predicted compound is into the Applicability Domain of the model
- strongly similar compounds with known experimental value in the training set have been found
- accuracy of prediction for similar molecules found in the training set is good
- similar molecules found in the training set have experimental values that agree with the predicted value
- the maximum error in prediction of similar molecules found in the training set has a low value, considering the experimental variability
- descriptors for this compound have values inside the descriptor range of the compounds of the training set
- all atom centered fragment of the compound have been found in the compounds of the training set. - Conclusions:
- Prediction is LC50, 96 h = 11.43 mg/L.
- Executive summary:
The short-term toxicity to fish was estimated using Fathead Minnow LC50 96h (EPA) 1.0.7. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is LC50, 96 h = 11.43 mg/L.
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: VEGA NIC 1.1.1
2. MODEL: Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the acute toxicity to fish.
Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0 - Key result
- Dose descriptor:
- LC50
- Effect conc.:
- 13.14 mg/L
- Remarks on result:
- other: Prediction is LC50 13.14 mg/L
- Details on results:
- Prediction is 13.14 mg/L, the result appears reliable:
- the predicted compound is into the Applicability Domain of the model
- strongly similar compounds with known experimental value in the training set have been found
- accuracy of prediction for similar molecules found in the training set is good
- similar molecules found in the training set have experimental values that agree with the predicted value
- the maximum error in prediction of similar molecules found in the training set has a low value, considering the experimental variability
- all atom centered fragment of the compound have been found in the compounds of the training set - Conclusions:
- Prediction is LC50 to fish = 13.14 mg/L.
- Executive summary:
The acute toxicity to fish was estimated using Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Predicted LC50 is 13.14 mg/L.
- Endpoint:
- short-term toxicity to fish
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE: VEGA NIC 1.1.1
2. MODEL: Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL: Yes
5. APPLICABILITY DOMAIN: The compound is in the applicability domain of the model - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R6, May 2008
- Principles of method if other than guideline:
- General model for estimating the acute toxicity to fish.
Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2 - Key result
- Duration:
- 96 h
- Dose descriptor:
- LC50
- Effect conc.:
- > 1 - < 10 mg/L
- Details on results:
- Prediction is Toxic-2 (between 1 and 10 mg/l), the result appears reliable:
- the predicted compound is into the Applicability Domain of the model
- strongly similar compounds with known experimental value in the training set have been found
- accuracy of prediction for similar molecules found in the training set is good
- similar molecules found in the training set have experimental values that agree with the predicted value
- all atom centered fragment of the compound have been found in the compounds of the training set. - Conclusions:
- Prediction is Toxic-2 (between 1 and 10 mg/l).
- Executive summary:
The short term toxicity to fish was estimated using Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Prediction is Toxic-2 (between 1 and 10 mg/l).
Referenceopen allclose all
Description of key information
The short term toxicity to fish was estimated using Fish Acute (LC50) Toxicity classification (SarPy/IRFMN) 1.0.2. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Prediction is Toxic-2 (between 1 and 10 mg/l).
The acute toxicity to fish was estimated using Fish Acute (LC50) Toxicity model (KNN/Read-Across) 1.0.0. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. Predicted LC50 is 13.14 mg/L.
The short-term toxicity to fish was estimated using Fathead Minnow LC50 96h (EPA) 1.0.7. This is a valid model for this substance which falls into its applicability domain as explained in the attached reports. The prediction is LC50, 96 h = 11.43 mg/L.
Key value for chemical safety assessment
Fresh water fish
Fresh water fish
- Effect concentration:
- 11.43 mg/L
Additional information
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