Registration Dossier
Registration Dossier
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EC number: 947-255-2 | CAS number: -
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-10
- 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
- Remarks:
- (Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Specific details on test material used for the study:
- - SMILES: O(C(CCC1C2)(C2)C)C1(C)C
- MOL FOR: C10 H18 O1
- MOL WT: 154.25
- log Kow : 3.133 (EPISuite, kowwin v1.68 estimate)
- Water solubility : 3500 mg/L (PhysProp DB exp value) - Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Details on test organisms:
- None
- 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
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 7.669 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
- Details on results:
- Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 98+31 and the coefficient of determination R² = 0.7704.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have an 48h-LC50 of 7.669 mg/L to daphnid after 48h of exposure.
- Executive summary:
The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.
The estimation 48h-LC50 was 7.669 mg/L (neutral organic SAR, baseline toxicity), calculated from an estimated log Kow value (3.133) and a linear regression:
Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-10
- 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
- Remarks:
- (Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Details on test organisms:
- None
- 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
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.719 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
- Details on results:
- Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 98+31 and the coefficient of determination R² = 0.7704
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have a 48h-LC50 of 0.719 mg/L to daphnid after 48h of exposure.
- Executive summary:
The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.
The estimation 48h-LC50 was 0.719 mg/L (neutral organic SAR, baseline toxicity), calculated from an estimated log Kow value (4.269) and a linear regression:
Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-10
- 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
- Remarks:
- (Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Details on test organisms:
- None
- 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
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.615 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
- Details on results:
- Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 98+31 and the coefficient of determination R² = 0.7704.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have an 48h-LC50 of 0.615 mg/L to daphnid after 48h of exposure.
- Executive summary:
The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.
The estimation 48h-LC50 was 0.615 mg/L (neutral organic SAR, baseline toxicity), calculated from an estimated log Kow value (4.347) and a linear regression:
Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-10
- 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
- Remarks:
- (Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Specific details on test material used for the study:
- - SMILES: C=C1C(C2)C2(C(C)C)CC1
- MOL FOR: C10 H16
- MOL WT: 136.24
- log Kow : 4.689 (EPISuite, kowwin v1.68 estimate)
- Water solubility : 2.494 mg/L (EPISuite, WSkowwin v1.43 estimate) - Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Details on test organisms:
- None
- 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
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.313 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
- Details on results:
- Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 98+31 and the coefficient of determination R² = 0.7704.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have an 48h-LC50 of 0.313 mg/L to daphnid after 48h of exposure.
- Executive summary:
The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.
The estimation 48h-LC50 was 0.313 mg/L (neutral organic SAR, baseline toxicity), calculated from an estimated log Kow value (4.689) and a linear regression:
Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-10
- 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
- Remarks:
- (Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Specific details on test material used for the study:
- - SMILES: OC(C(CCC(=C1)C)C1)(C)C
- MOL FOR: C10 H18 O1
- MOL WT: 154.25
- log Kow : 3.332 (EPISuite, kowwin v1.68 estimate)
- Water solubility : 1980 mg/L (PhysProp DB exp value) - Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Details on test organisms:
- None
- 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
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 5.18 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
- Details on results:
- Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 98+31 and the coefficient of determination R² = 0.7704.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have an 48h-LC50 of 5.18 mg/L to daphnid after 48h of exposure.
- Executive summary:
The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.
The estimation 48h-LC50 was 5.18 mg/L (neutral organic SAR, baseline toxicity), calculated from an estimated log Kow value (3.332) and a linear regression:
Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-10
- 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
- Remarks:
- (Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Specific details on test material used for the study:
- - SMILES: C(=CCC(=C1)C)(C1)C(C)C
- MOL FOR: C10 H16
- MOL WT: 136.24
- log Kow : 4.749 (EPISuite, kowwin v1.68 estimate)
- Water solubility : 8.68 mg/L (PhysProp DB exp value) - Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Details on test organisms:
- None
- 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
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.278 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
- Details on results:
- Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 98+31 and the coefficient of determination R² = 0.7704.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have an 48h-LC50 of 0.278 mg/L to daphnid after 48h of exposure.
- Executive summary:
The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.
The estimation 48h-LC50 was 0.278 mg/L (neutral organic SAR, baseline toxicity), calculated from an estimated log Kow value (4.749) and a linear regression:
Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-10
- 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
- Remarks:
- (Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Specific details on test material used for the study:
- - SMILES: C(C=C)(=C)CCC=C(C)C
- MOL FOR: C10 H16
- MOL WT: 136.24
- log Kow : 4.877 (EPISuite, kowwin v1.68 estimate)
- Water solubility : 5.6 mg/L (PhysProp DB exp value) - Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Details on test organisms:
- None
- 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
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 0.216 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
- Details on results:
- Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 98+31 and the coefficient of determination R² = 0.7704.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have an 48h-LC50 of 0.216 mg/L to daphnid after 48h of exposure.
- Executive summary:
The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.
The estimation 48h-LC50 was 0.216 mg/L (neutral organic SAR, baseline toxicity), calculated from an estimated log Kow value (4.877) and a linear regression:
Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
- Endpoint:
- short-term toxicity to aquatic invertebrates
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-10
- 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
- Remarks:
- (Q)SAR method with established scientific validity. The substance falls within the applicability domain of the model.
- Justification for type of information:
- QSAR prediction
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs R.6, May 2008
- Deviations:
- no
- Principles of method if other than guideline:
- See attached QPRF.
- GLP compliance:
- no
- Remarks:
- (not relevant)
- Specific details on test material used for the study:
- - SMILES: OC(CCC(=C1)C)(C1)C(C)C
- MOL FOR: C10 H18 O1
- MOL WT: 154.25
- log Kow : 3.332 (EPISuite, kowwin v1.68 estimate)
- Water solubility : 386.6 mg/L (EPISuite WSKowwin v1.43 Estimate) - Details on sampling:
- Not applicable
- Details on test solutions:
- Not applicable
- Details on test organisms:
- None
- 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
- Duration:
- 48 h
- Dose descriptor:
- LC50
- Effect conc.:
- 5.18 mg/L
- Remarks on result:
- other: ECOSAR Class: Neutral Organic SAR (Baseline toxicity)
- Details on results:
- Validity of model:
1. Defined Endpoint: short term toxicity to aquatic invertebrates (Daphnid).
2. Unambigous algorithm: Linear regression QSAR; Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
To convert the LC50 from mmol/L to mg/L, multiply by the molecular weight.
3. Applicability domain: applicable to chemicals with log Kow less than 5 and molecular weight less than 1000 g/mol. The model can be suitable for chemicals class of neutral organic.
4. Statistical characteristics: N = 98+31 and the coefficient of determination R² = 0.7704.
5. Mechanistic interpretation: related to the partitioning of the substance from water into the organisms lipid phase.
Adequacy of prediction: the substance falls within the applicability domain described above and therefore the predicted value can be considered reliable. - Results with reference substance (positive control):
- Not applicable
- Reported statistics and error estimates:
- N = 98+31 and the coefficient of determination R² = 0.7704.
- Validity criteria fulfilled:
- yes
- Conclusions:
- The substance was predicted to have an 48h-LC50 of 5.18 mg/L to daphnid after 48h of exposure.
- Executive summary:
The short term toxicity to daphnid was estimated using the ECOSAR v1.11 QSAR model available from the U.S. EPA.
The estimation 48h-LC50 was 5.18 mg/L (neutral organic SAR, baseline toxicity), calculated from an estimated log Kow value (3.332) and a linear regression:
Log 48h-LC50 (mmol/L) = -0.858 (log Kow) + 1.3848.
The substance falls within the applicability domain and therefore the predicted value can be considered reliable.
Referenceopen allclose all
None
None
None
None
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None
Description of key information
Constituent approach, additivity formula:
48h-EC50 for aquatic invertebrates = 1.06 mg/L for Ravintsara oil.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 1.06 mg/L
Additional information
Based on a weight of evidence approach, the acute toxicity of the substance to aquatic invertebrates can be estimated using adequate toxicity data of major constituents. Constituents above 1% in the composition were considered, representing 93.96% of the mixture. The individual toxicity of these constituent has been predicted using ECOSAR v1.11 from EPISUITE tool. All the constituents fall within the applicability domain of the model and the predictions were considered reliable. Moreover, all the constituents taken into account in the assessment have the same MoA (Neutral organics, baseline toxicity).
The estimation of the toxicity of the substance was based on the individual toxicities of each constituent above 1% using typical percentages of these compounds. These data are summarized in the table below:
Constituents |
Typical value in the mixture* |
Aquatic invertebrates 48h-EC50, mg/L |
Cineol 1,8 |
55.75% |
7.669 |
Sabinene |
16.58% |
0.313 |
Terpineol α |
7.23% |
5.18 |
Pinene α |
5.38% | 0.719 |
| Pinene beta | 3.72% | 0.615 |
| Terpinen 4 ol | 2.26% | 5.18 |
| Myrcene | 1.82% | 0.216 |
| Gamma-terpinene | 1.22% | 0.278 |
* Typical % taken from the certificate of analysis related to the batch No B790145.
The acute toxicity of the susbtance to aquatic invertebrates was estimated using the following additivity formula, as recommended in the Regulation (EC) No 1272/2008 (CLP):
∑ Ci / L(E)C50m = ∑ (Ci / L(E)C50i)
Where,
Ci = concentration of component i (weight percentage);
L(E)C50i = LC50 or EC50 for component i, in mg/L;
L(E)C50m = L(E)C50 of the part of the mixture with test data;
Based on data presented above, the 48h-EC50m value for the substance was estimated to be 1.06 mg/L for aquatic invertebrates for a typical mixture.
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