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EC number: 229-778-1 | CAS number: 6728-26-3
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- other: in silico prediction
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable.
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE- OECD Toolbox
2. MODEL (incl. version number)- V4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:NOEC; Mobility; Daphnia magna; 48h;
- Unambiguous algorithm: Linear approximation.NOEC = 2.49 (±0.923) + 0.900 (±0.330) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 values within range 0.053 - 25.4 mg/L
Prediction confidence range (0.95%): ± 0.994 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.
5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from 1.31 to 4.67 NOEC: from 3.53 to 6.54 log(1/mol/L) (from 0.053 to 25.4 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity by ECOSAR. Acute aqualtic toxicity MOA by OASIS. Substance type. Structure Similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.
Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.
6. ADEQUACY OF THE RESULT
Trend analysis prediction for NOEC; Mobility; Daphnia magna; 48h. Predicted result:3.92 log(1/mol/L), confidence range: (2.92 ; 4.91) at 95.0% The result is considered adequate. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6
- Specific details on test material used for the study:
- SMILES: CCCC=CC=O
CAS RN: 6728-26-3 - Duration:
- 48 h
- Dose descriptor:
- NOEC
- Effect conc.:
- 11.9 mg/L
- Basis for effect:
- mobility
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The OECD Toolbox software prediction for the predicted endpoint NOEC; Mobility; Daphnia magna; 48h; has a predicted value of 11.9 mg/l. The prediction is based on 5 values within a range of 0.053 -25.4 mg/l.
- Executive summary:
The OECD Toolbox software prediction for the predicted endpoint NOEC; Mobility; Daphnia magna; 48h; has a predicted value of 11.9 mg/l. The prediction is based on 5 values within a range of 0.053 -25.4 mg/l.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- other: in silico prediction
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable.
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE- OECD Toolbox
2. MODEL (incl. version number)- V4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Mobility; Daphnia magna; 48h;
- Unambiguous algorithm: Linear approximation.EC50 = 3.10 (±1.12) + 0.335 (±0.427) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 5 values within range 6.8 - 44 mg/L
Prediction confidence range (0.95%): ± 1.05 log(1/mol/L)
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.
5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from 1.15 to 3.45. EC50: from 3.35 to 4.35 log(1/mol/L) (from 6.8 to 44 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity by ECOSAR. Acute aqualtic toxicity MOA by OASIS.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.
Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.
6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC50; Mobility; Daphnia magna; 48h. Predicted result: 3.63 log(1/mol/L), confidence range: (2.59 ; 4.68) at 95.0%. The result is considered adequate. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Specific details on test material used for the study:
- SMILES: CCCC=CC=O
CAS RN: 6728-26-3 - Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 22.8 mg/L
- Basis for effect:
- mobility
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The OECD Toolbox software prediction for the predicted endpoint EC50; Mobility; Daphnia magna; 48h; has a predicted value of 22.8 mg/l. The prediction is based on 5 values within a range of 6.8 -44 mg/l.
- Executive summary:
The OECD Toolbox software prediction for the predicted endpoint EC50; Mobility; Daphnia magna; 48h; has a predicted value of 22.8 mg/l. The prediction is based on 5 values within a range of 6.8 -44 mg/l.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- other: in silico prediction
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable.
- 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 limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE- OECD Toolbox
2. MODEL (incl. version number)- V4.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: EC50; Mobility; Daphnia magna; 48h;
- Unambiguous algorithm: Linear approximation.EC50 = 2.46 (±0.710) + 0.699 (±0.258) * log Kow, log(1/mol/L)
- Defined domain of applicability: Prediction is within the domain ranges.
- Appropriate measures of goodness-of-fit and robustness and predictivity: The prediction is based on 10 values within range 0.21 - 46 mg/L
Prediction confidence range (0.95%): ± 0.929 log(1/mol/
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.
5. APPLICABILITY DOMAIN
- Descriptor domain: log Kow (calculated). log Kow: from 1.23 to 4.67.- EC50: from 3.27 to 5.94 log(1/mol/L) (from 0.21 to 46 mg/L)
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (aldehydes). Substance type. US EPA New Chemical Categories. Structure Similarity.
- Similarity with analogues in the training set: See attached OECD Toolbox prediction report format for further details.
Target chemical is in domain. See attached OECD Toolbox prediction report format for further details.
6. ADEQUACY OF THE RESULT
Trend analysis prediction for EC50; Mobility; Daphnia magna; 48h;. Predicted result:3.56 log(1/mol/L), confidence range: (2.63 ; 4.49) at 95.0%. The result is considered adequate. - Qualifier:
- according to guideline
- Guideline:
- other: REACH Guidance on QSARs R.6
- Specific details on test material used for the study:
- SMILES: CCCC=CC=O
CAS RN: 6728-26-3 - Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 26.9 mg/L
- Basis for effect:
- mobility
- Validity criteria fulfilled:
- not applicable
- Conclusions:
The OECD Toolbox software prediction for the predicted endpoint EC50; Mobility; Daphnia magna; 48h; has a predicted value of 26.9 mg/l. The prediction is based on 10 values within a range of 0.21 -46 mg/l.- Executive summary:
The OECD Toolbox software prediction for the predicted endpoint EC50; Mobility; Daphnia magna; 48h; has a predicted value of 26.9 mg/l. The prediction is based on 10 values within a range of 0.21 -46 mg/l.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- other: in silico prediction
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable.
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE- VEGA
2. MODEL (incl. version number)- Daphnia Magna LC50 48h (DEMETRA) 1.0.4
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O and CAS RN: 6728-26-3
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Daphnia Magna LC50 48h
- Unambiguous algorithm: No details reported.
- Defined domain of applicability: The predicted compound is outside the Applicability Domain of the model.
- Appropriate measures of goodness-of-fit and robustness and predictivity: Strongly similar compounds with known experimental value in the training set have been found. The accuracy of prediction for similar molecules found in the training set is good.
- Mechanistic interpretation: See attached OECD Toolbox prediction report format for further details.
5. APPLICABILITY DOMAIN
- Descriptor domain:No details reported.
- Structural and mechanistic domains: No details reported.
- Similarity with analogues in the training set: See attached VEGA prediction report format for further details.
Target chemical is outside the applicability domain. See attached OECD Toolbox prediction report format for further details.
6. ADEQUACY OF THE RESULT
The result may not be reliable. Some similar molecules found in the training set have experimental values that disagree with the predicted value and some atome centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (1 infrequent fragments found). - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs
- Specific details on test material used for the study:
- SMILES: CCCC=CC=O
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 3.13 mg/L
- Basis for effect:
- mortality
- Validity criteria fulfilled:
- not applicable
- Conclusions:
The in silico VEGA software using the DEMETRA model results in a prediction of 3.13 mg/L for the Daphnia magna LC50.- Executive summary:
The in silico VEGA software using the DEMETRA model results in a prediction of 3.13 mg/L for the Daphnia magna LC50.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- other: in silico prediction
- Adequacy of study:
- weight of evidence
- Study period:
- Not applicable.
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification
- Justification for type of information:
- 1. SOFTWARE- VEGA
2. MODEL (incl. version number)- Daphnia Magna LC50 48h (EPA) 1.0.7
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCC=CC=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Daphnia Magna LC50 48h
- Unambiguous algorithm: No details reported
- Defined domain of applicability: Prediction outside the applicability domain of the model
- Appropriate measures of goodness-of-fit and robustness and predictivity: Only moderately similar compounds with known experimental value in the training set have been found. The accuracy of the prediction for similar molecules found in the training set is not adequate.
- Mechanistic interpretation: See attached prediction report for further details.
5. APPLICABILITY DOMAIN
- Descriptor domain: No details reported.
- Structural and mechanistic domains: No details reported
- Similarity with analogues in the training set: See attached prediction report format for further details.
Target chemical is outside the applicability domain. See attached prediction report format for further details.
6. ADEQUACY OF THE RESULT
The prediction may not be reliable. Only moderately similar compounds with known experimental value
in the training set have been found, the accuracy of prediction for similar molecules found in the training set is not adequate, similar molecules found in the training set have experimental values that disagree with the predicted value, tthe maximum error in prediction of similar molecules found in the training set has a high value, considering the experimental variability, some atom centered fragments of the compound have not been found in the compounds of the training set or are rare fragments (1infrequent fragments found) - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs
- Specific details on test material used for the study:
- SMILES: CCCC=CC=O
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 28.89 mg/L
- Basis for effect:
- mortality
- Validity criteria fulfilled:
- not applicable
- Conclusions:
- The in silico VEGA software using the EPA model results in a prediction of 28.89 mg/L for the Daphnia magna LC50.
- Executive summary:
The in silico VEGA software using the EPA model results in a prediction of 28.89 mg/L for the Daphnia magna LC50.
Referenceopen allclose all
The OECD Toolbox software prediction for the predicted endpoint NOEC; Mobility; Daphnia magna; 48h; has a predicted value of 11.9 mg/l. The prediction is based on 5 values within a range of 0.053 -25.4 mg/l.
The OECD Toolbox software prediction for the predicted endpoint EC50; Mobility; Daphnia magna; 48h; has a predicted value of 22.8 mg/l. The prediction is based on 5 values within a range of 6.8 -44 mg/l.
The OECD Toolbox software prediction for the predicted endpoint EC50; Mobility; Daphnia magna; 48h; has a predicted value of 26.9 mg/l. The prediction is based on 10 values within a range of 0.21 -46 mg/l.
The in silico VEGA software using the DEMETRA model results in a prediction of 3.13 mg/L for the Daphnia magna LC50.
The in silico VEGA software using the EPA model results in a prediction of 28.89 mg/L for the Daphnia magna LC50.
Description of key information
Data for this endpoint is comprised of Trend Analysis QSAR predictions that were executed using OECD QSAR Toolbox software and QSAR predictions using VEGA software. The QSARS include; 48 hour EC50 (mobility) for Daphnia magna, 48 hour NOEC (mobility) for D. magna, and 48 hour LC50 for D. magna.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 22.8 mg/L
Additional information
The lowest predicted point of departure for this endpoint was the VEGA (Demetra) 48 hour LC50 prediction (3.13 mg/l). However, this prediction is not considered to be reliable (reliability score = 4). Furthermore, other predictions using VEGA and OECDToolbox predict EC50/LC50s within the range of 22.8 -28.89, which is nearly 3-fold the VEGA (Demetra) prediction. Therefore, using a weight of evidence approach, the VEGA (Demetra) prediction is excluded and the lowest of the more reliable EC50/LC50 predictions is reported as the key value. This value (22.8 mg/l) was predicted using OECD Toolbox software for the 48 hour Daphnia magna EC50 (mobility).
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