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EC number: 626-424-1 | CAS number: 59572-10-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Density
Administrative data
Link to relevant study record(s)
- Endpoint:
- relative density
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2 December 2018 to 3 December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE
Chemistry Dashboard (ACD Labs)
Chemistry Dashboard (T.E.S.T. v4.2.1 US EPA)
2. MODEL (incl. version number)
ACD Labs
T.E.S.T. v4.2.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Substance name: Tetrasodium 1,3,6,8-pyrenetetrasulfonate
CAS: 59572-10-0
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
KREATiS explanation for Klimisch 2: Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No.109: “Density of Liquids and Solids”.
5. APPLICABILITY DOMAIN
This QSAR model has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No.109: “Density of Liquids and Solids”.
6. ADEQUACY OF THE RESULT
Based on the QSAR used, the final Density for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as 2105 mg/cm3.
The final Density was derived by applying a consensus method on the reliable results derived from the two methodologies. The final QSAR result can be associated with a Klimisch score: K2 - Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.htm
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 109 (Density of Liquids and Solids)
- Version / remarks:
- OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.htm
- Specific details on test material used for the study:
- C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
- Key result
- Type:
- relative density
- Density:
- 2.015 g/cm³
- Remarks on result:
- other: Consensus result derived from combining results from individual models.
- Type:
- relative density
- Density:
- 2.15 g/cm³
- Remarks on result:
- other: US EPA TEST
- Type:
- relative density
- Density:
- 2.06 g/cm³
- Remarks on result:
- other: ACD Labs
- Conclusions:
- The final Density predicted for Tetrasodium 1,3,6,8-pyrenetetrasulfonate assigned by the study investigator: 2105 mg/cm3 (Average of the final results from two different methods in the applied model).
Klimisch score assigned by the study investigator for the final prediction: K2 - Executive summary:
Introduction. A Quantitative Structure Activity Relationship (QSAR) model were used to predict the Density of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. This QSAR model has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No.109: “Density of Liquids and Solids”.
Methods.The purpose of thein silicostudy was to predict the Density of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. This prediction was performed using the following QSAR model:
· US EPA T.E.S.T v4.2.1 (via chemistry dashboard)
· ACD/Labs (via chemistry dashboard)
Results.
Based on the QSAR used, the final Density for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as2105 mg/cm3.
The final Density was derived by applying a consensus method on the reliable results derived from the two methodologies. The final QSAR result can be associated with a Klimisch score:K2
- Endpoint:
- relative density
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Remarks:
- using QSAR
- Adequacy of study:
- supporting study
- Study period:
- 2 December 2018 to 3 December 2018
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- test procedure in accordance with national standard methods with acceptable restrictions
- Justification for type of information:
- QSAR information
1. SOFTWARE
Chemistry Dashboard (ACD Labs)
Chemistry Dashboard (T.E.S.T. v4.2.1 US EPA)
2. MODEL (incl. version number)
ACD Labs
T.E.S.T. v4.2.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Smiles: [Na+].[Na+].[Na+].OC1=C2C=CC3=C(C=C(C4=CC=C(C(=C1)S([O-])(=O)=O)C2=C34)S([O-])(=O)=O)S([O-])(=O)=O
Substance name: trisodium 8-hydroxypyrene-1,3,6-trisulfonate
CAS: 6358-69-6
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
KREATiS explanation for Klimisch 2: Final QSAR result is reliable and can reliably replace an experimental result with the OECD Guideline for Testing of Chemicals No.109: “Density of Liquids and Solids”.
5. APPLICABILITY DOMAIN
This QSAR model has been designed to be used for regulatory purposes and based on the QSAR results, this report predicts the consensus endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No.109: “Density of Liquids and Solids”.
6. ADEQUACY OF THE RESULT
Based on the QSAR used, the final Density for trisodium 8-hydroxypyrene-1,3,6-trisulfonate was predicted as 2045 mg/cm3.
The final Density was derived by applying a consensus method on the reliable results derived from the two methodologies. The final QSAR result can be associated with a Klimisch score: K2
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Read across information
REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
STRUCTURAL SIMILARITY
Both the substances share the same carbon skeleton, which is pyrene. The query substance holds four sulfonates groups while the proposed analogue has one hydroxy group replacing a sulfonate. Both sulfonate and hydroxy groups are hydrophilic in nature. However, the hydroxy group is only ionised at high pHs (pKa of phenol is around 101) while the sulfonate group would remain ionised over the whole range of aqueous pHs. Therefore, Read-Across substance is expected to be slightly less hydrophilic and more volatile than the query substance, which is confirmed by the log KOW and vapour pressure studies.
Both the substances are expected to be stable in pure form or in water, and they are expected to be not volatile (high boiling point, low vapour pressure), highly hydrophilic (low log KOW, high water solubility) due to the presence of four strongly hydrophilic groups.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
See Test material sections of the source and target records for details.
3. ANALOGUE APPROACH JUSTIFICATION
DISCUSSION AND CONCLUSION
Therefore, both the structures are expected to have very similar physico-chemical properties. Moreover, Read-Across substance being less hydrophilic than the query substance, it will be a worst-case (or conservative) prediction, for instance when estimating the accumulation potential of the substance.
Consequently, trisodium 8-hydroxypyrene-1,3,6-trisulfonate is judged to be a good Read-Across for tetrasodium 1,3,6,8-pyrenetetrasulfonate.
Conclusion: Strong similarity between the predicted and experimental values (Experimental study, key value JS Member opt-out) suggest that there the selection of these QSAR models to predict the Relative Density of the query and read-across substance was valid and reliable. - Guideline:
- other: REACH Guidance on QSARs R.6
- Version / remarks:
- OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.htm
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 109 (Density of Liquids and Solids)
- Version / remarks:
- OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Activity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.htm
- Specific details on test material used for the study:
- [Na+].[Na+].[Na+].OC1=C2C=CC3=C(C=C(C4=CC=C(C(=C1)S([O-])(=O)=O)C2=C34)S([O-])(=O)=O)S([O-])(=O)=O
- Key result
- Type:
- relative density
- Density:
- 2.045 g/cm³
- Remarks on result:
- other: Consensus result derived from combining results from individual models.
- Type:
- relative density
- Density:
- 2.09 g/cm³
- Remarks on result:
- other: US EPA TEST
- Type:
- relative density
- Density:
- 2 g/cm³
- Remarks on result:
- other: ACD Labs
- Type:
- relative density
- Density:
- 1.857 g/cm³
- Temp.:
- 20 °C
- Remarks on result:
- other: (key study, JS Member opt-out) Experimental data retrieved from the ECHA dossier https://echa.europa.eu/registration-dossier/-/registered-dossier/17360/4/4/?documentUUID=d2128fd4-aa13-4dbf-9e08-337c4b4b9297
- Remarks:
- In our understanding, the result of 1857 mg/cm3 appears to be more accurate.
- Type:
- relative density
- Density:
- 0.715 g/cm³
- Temp.:
- 20 °C
- Remarks on result:
- other: (key study) Experimental data retrieved from the ECHA dossier https://echa.europa.eu/registration-dossier/-/registered-dossier/17360/4/4/?documentUUID=d2128fd4-aa13-4dbf-9e08-337c4b4b9297
- Remarks:
- In our understanding, the result of 1857 mg/cm3 appears to be more accurate.
- Conclusions:
- The final Density predicted for trisodium 8-hydroxypyrene-1,3,6-trisulfonate assigned by the study investigator: 2045 mg/cm3 (Average of the final results from two different methods in the applied model).
Klimisch score assigned by the study investigator for the final prediction: K2
Referenceopen allclose all
Description of key information
A Quantitative Structure Activity Relationship (QSAR) model were used to predict the Density of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate.
Based on the QSAR used, the final Density for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as 2105 mg/cm3.
The final Density was derived by applying a consensus method on the reliable results derived from the two methodologies. The final QSAR result can be associated with a Klimisch score: K2
The same method was used to predict the Density of the analogue test item trisodium 8-hydroxypyrene-1,3,6-trisulfonate. The final density predicted for trisodium 8-hydroxypyrene-1,3,6-trisulfonate assigned by the study investigator: 2045 mg/cm3. Klimisch score assigned by the study investigtor for the final prediction: K2
Test results published on the ECHA website provided a result of 1857 mg/cm3 for density for the analogue test item trisodium 8-hydroxypyrene-1,3,6-trisulfonate.
Although not completely within the compatability domain and taking into consideration the data available on the analogue substance, it can be concluded that testing using 8 -hydroxypyrene-1,3,6 -trisulfonate would be expected to provide a result consistent with that generated using QSAR.
Key value for chemical safety assessment
Additional information
Both the structures are expected to have very similar physico-chemical properties. Moreover, Read-Across substance being less hydrophilic than the query substance, it will be a worst-case (or conservative) prediction, for instance when estimating the accumulation potential of the substance.
Consequently, trisodium 8-hydroxypyrene-1,3,6-trisulfonate is judged to be a good Read-Across for tetrasodium 1,3,6,8-pyrenetetrasulfonate.
Conclusion: Strong similarity between the predicted and experimental values (Experimental study, key value JS Member opt-out) suggest that the selection of these QSAR models to predict the Relative Density of the query and read-across substance was valid and reliable.
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