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EC number: 203-203-4 | CAS number: 104-45-0
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)- V4.2
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
CCCc1ccc(OC)cc1 and CAS RN:104-45-0
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint:EC50; Immobilisation; Daphnia magna; 48h;
- Unambiguous algorithm: Linear approximation.EC50 = 2.62 (±1.79) + 0.646 (±0.521) * 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 8 values within range 0.49 - 6.9 mg/L
Prediction confidence range (0.95%): ± 0.781 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 2.54 to 4.02.- EC50: from 0.49 to 6.9 mg/L
- Structural and mechanistic domains: Acute aquatic toxicity MOA by OASIS (basesurface narcotics). 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; Immobilisation; Daphnia magna; 48h. Predicted result:4.94 log(1/mol/L), conf.range: (4.16 ; 5.72) 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: CCCc1ccc(OC)cc1
CAS RN: 104-45-0 - Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 1.72 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 1.72 mg/l. The prediction is based on 8 values within range 0.49 - 6.9 mg/L.
- Executive summary:
The OECD Toolbox software prediction for the predicted endpoint EC50; Mobility; Daphnia magna; 48h; has a predicted value of 1.72 mg/l. The prediction is based on 8 values within range 0.49 - 6.9 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
O(c1ccc(cc1)CCC)C
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 isnot adeqaute.
- 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. The accuracy of prediction for similar molecules found in the training set
is not adequate and the maximum error in prediction of similar molecules found in the training set has a high value, considering the experimental variability. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs
- Specific details on test material used for the study:
- SMILES:O(c1ccc(cc1)CCC)C
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 1.01 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 1.01 mg/L for the Daphnia magna LC50.
- Executive summary:
The in silico VEGA software using the DEMETRA model results in a prediction of 1.01 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
O(c1ccc(cc1)CCC)C
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: Strongly 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 good.
- 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. Similar molecules found in the training set have experimental values that disagree with the predicted value, the maximum error in prediction of similar molecules found in the training set has a moderate value, considering the experimental variability. - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs
- Specific details on test material used for the study:
- SMILES: O(c1ccc(cc1)CCC)C
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 4.96 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 4.96 mg/L for the Daphnia magna LC50.
- Executive summary:
The in silico VEGA software using the EPA model results in a prediction of 4.96 mg/L for the Daphnia magna LC50.
Referenceopen allclose all
The OECD Toolbox software prediction for the predicted endpoint EC50; Mobility; Daphnia magna; 48h; has a predicted value of 1.72 mg/l. The prediction is based on 8 values within range 0.49 - 6.9 mg/L.
The in silico VEGA software using the DEMETRA model results in a prediction of 1.01 mg/L for the Daphnia magna LC50.
The in silico VEGA software using the EPA model results in a prediction of 4.96 mg/L for the Daphnia magna LC50.
Description of key information
Data for this endpoint includes 3 QSAR predictions conducted using OECD Toolbox and VEGA. These predictions include a 48 hour EC50 (mobility) to Daphnia magna, and two 48 hour LC50 predictions for D. magna. The most conservative point of departure (1.01; 48 hr LC50 for D. magna) has been seleceted as the key value.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 1.01 mg/L
Additional information
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