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Physical & Chemical properties

Boiling point

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Endpoint:
boiling point
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 and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE
Chemistry dashboard (OPERA v1.5)
Chemistry dashboard (NICEATM)

2. MODEL (incl. version number)
OPERA v1.5
NICEATM

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. 103: Boiling Point.
Please see attached QMRF for details.

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. 103: Boiling Point”.

6. ADEQUACY OF THE RESULT
Based on multiple QSAR models applied, the final Boiling Point for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as 396.28 °C.
The final boiling point was predicted by applying a consensus method on the reliable results derived for individual models. 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 103 (Boiling Point)
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
Boiling pt.:
ca. 396.28 °C
Remarks on result:
other: Geometric mean derived from combining results from individual models.
Boiling pt.:
ca. 337 °C
Remarks on result:
other: OPERA v1.5 model for Boiling Point
Boiling pt.:
ca. 466 °C
Remarks on result:
other: NICEATM model for Boiling Point
Conclusions:
The final Boiling Point predicted for Tetrasodium 1,3,6,8-pyrenetetrasulfonate assigned by the study investigator: 396.28 °C.
Klimisch score assigned by the study investigator for the final prediction: K2
Executive summary:

Introduction. A Quantitative Structure Activity Relationship (QSAR) model was used to predict the Boiling Point 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. 103: Boiling Point”.

Methods.The purpose of thein silicostudy was to predict the Boiling Point of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate. This prediction was performed using the following QSAR models.

  • OPERA v1.5 (via Chemistry Dashboard)
  • NICEATM (via Chemistry Dashboard)

 

Results.

Based on multiple QSAR models applied, the final Boiling Point for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as396.28 °C.

The final boiling point was predicted by applying a consensus method on the reliable results derived for individual models. The final QSAR result can be associated with a Klimisch score:K2

Endpoint:
boiling point
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 (OPERA v1.5)
Chemistry dashboard (NICEATM)

2. MODEL (incl. version number)
OPERA v1.5
NICEATM

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. 103: Boiling Point.
Please see attached QMRF for details.

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. 103: Boiling Point”.

6. ADEQUACY OF THE RESULT
Based on multiple QSAR models applied, the final Boiling Point for trisodium 8-hydroxypyrene-1,3,6-trisulfonate was predicted as 331 and 394 °C.

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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 suggest that the selection of this QSAR model to predict the boiling point 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 Acti
vity-Relationship Models, http://www.oecd.org/env/ehs/risk-assessment/oecdquantitativestructureactivityrelationshipsprojectqsars.
htm
Qualifier:
equivalent or similar to guideline
Guideline:
OECD Guideline 103 (Boiling Point)
Version / remarks:
OECD (2004) Principles for the validation, for regulatory purposes, of (Quantitative) Structure Acti
vity-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
Boiling pt.:
ca. 394 °C
Remarks on result:
other: NICEATM model for Boiling Point
Boiling pt.:
ca. 331 °C
Remarks on result:
other: OPERA v1.5 model for Boiling Point
Boiling pt.:
> 300 °C
Remarks on result:
other: Experimental data retrieved from the ECHA dossier https://echa.europa.eu/registration-dossier/-/registered-dossier/17360/4/4/?documentUUID=d2128fd4-aa13-4dbf-9e08-337c4b4b9297
Conclusions:
Boiling Point predictions for trisodium 8-hydroxypyrene-1,3,6-trisulfonate gave results of 394 °C and 331 °C.
These results agreed with the conclusions of the published data which gives a result of > 300 °C

Description of key information

A Quantitative Structure Activity Relationship (QSAR) model was used to predict the Boiling Point of the test item Tetrasodium 1,3,6,8-pyrenetetrasulfonate.

Based on multiple QSAR models applied, the final Boiling Point for Tetrasodium 1,3,6,8-pyrenetetrasulfonate was predicted as 396.28 °C.

The final boiling point was predicted by applying a consensus method on the reliable results derived for individual models. The final QSAR result can be associated with a Klimisch score: K2

The same method was used to predict the Boiling Point of the analogue test item trisodium 8-hydroxypyrene-1,3,6-trisulfonate. The final boiling point predicted for trisodium 8-hydroxypyrene-1,3,6-trisulfonateassigned by the study investigator: 384°C. Klimisch score assigned by the study investigtor for the final prediction: K2

Test results published on the ECHA website provided a result of > 300°C for boiling point for the analogue test item trisodium 8-hydroxypyrene-1,3,6-trisulfonate.

Comparison with the QSAR results for the analogue substance, together with the available data on the analogue substance indicate 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

Boiling point at 101 325 Pa:
396.28 °C

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 suggest that the selection of these QSAR models to predict the boiling point of the query and read-across substance was valid and reliable.