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EC number: 947-876-9 | CAS number: -
- 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
Melting point / freezing point
Administrative data
Link to relevant study record(s)
- Endpoint:
- melting point/freezing point
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Study period:
- 2017-10-25 - 2018-04-19
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 102 (Melting point / Melting Range)
- Version / remarks:
- 1995
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.1 (Melting / Freezing Temperature)
- Version / remarks:
- 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7200 (Melting Point / Melting Range)
- Version / remarks:
- 1998
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- differential scanning calorimetry
- Key result
- Atm. press.:
- >= 992.5 - <= 992.9 hPa
- Decomposition:
- yes
- Decomp. temp.:
- ca. 100 °C
- Remarks on result:
- other:
- Remarks:
- No melting point up to decomposition
- Conclusions:
- The test item Black DB has no melting point up to its decomposition starting at a temperature of approx. 100 °C as determined by differential scanning calorimetry according to Regulation EC No. 440/2008 Method A.1., OECD Test Guideline 102 (1995), EPA OCSPP 830.7200 (1998) and CIPAC MT 1 (2009).
- Executive summary:
Summary
The test item Black DB has no melting point up to its decomposition starting at a temperature of approx. 100 °C as determined by differential scanning calorimetry according to Regulation EC No. 440/2008 Method A.1., OECD Test Guideline 102 (1995), EPA OCSPP 830.7200 (1998) and CIPAC MT 1 (2009).
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2020-01-10
- 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
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimates the melting point of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES : Sc1cc2Nc3cc(S)c(N)cc3Sc2cc1N
- Key result
- Melting / freezing pt.:
- 212.02 °C
- Conclusions:
- Using MPBVP v1.43 the melting point of Component 2 represented by the theoretical structure of its monomeric unit was calculated to be 212.02 °C. Component 2 is within the applicability domain of the model. Thus, the estimation is considered to be accurate.
- Executive summary:
The melting point was calculated using MPBVP v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using MPBVP v1.43 the melting point was calculated to be 212.02 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
- Endpoint:
- melting point/freezing point
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- 2020-01-10
- 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
- Justification for type of information:
- Please refer to the QMRF and QPRF files provided under the section attached justification.
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSAR R.6
- Principles of method if other than guideline:
- Estimates the melting point of chemicals using an atom/fragment contribution method.
- GLP compliance:
- no
- Type of method:
- other: calculation
- Specific details on test material used for the study:
- SMILES : CSC6=C7Sc8c9ccccc9ccc8N=C7C=2SC=3C(=O)C(SC)=C4Sc5c(N=C4C=3SC=2C6(=O))ccc1ccccc51
- Key result
- Melting / freezing pt.:
- 349.84 °C
- Conclusions:
- Using MPBVP v1.43 the melting point of component 1 represented by the theoretical structure of its monomeric unit was calculated to be 349.84 °C. Component 1 is within the applicability domain of the model. Thus, the estimation is considered to be accurate.
- Executive summary:
The melting point was calculated using MPBVP v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using MPBVP v1.43 the melting point of component 1 was calculated to be 349.84 °C (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Referenceopen allclose all
Melting and Boiling Point (DSC)
The test item showed an endothermic effect in the temperature range of 60 – 190 °C, which can be assigned to a drying of the test item (water content 2.71 %). In the temperature range of 230 – 430 °C, an exothermic effect was observed with an average decomposition energy of -520 J/g.
Table 1: Results of the DSC-measurements
No. |
Sample weight / mg |
Onset of Effect / °C |
Range of effect / °C |
Weight loss / mg |
Atmospheric pressure / hPa |
Remark |
PN14799 |
7.95 |
--- |
50 – 150 (endo) |
1.96 |
992.9 |
|
PN14809 |
4.31 |
--- |
50 – 120 (endo) |
1.43 |
992.5 |
During the heating phase the endothermic effect can be assigned to a drying of the test item. Since no further endothermic effects were detected up to the decomposition of the test item starting at a temperature of approx. 100 °C (see thermal stability), the test item has no melting and boiling point up to its decomposition.
MPBPVP (v1.43) Program Results:
===============================
Component 2:
SMILES : Sc1cc2Nc3cc(S)c(N)cc3Sc2cc1N
MOL FOR: C12 H11 N3 S3
MOL WT : 293.42
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 177.56 deg C (Gold and Ogle Method)
Mean Melt Pt : 263.70 deg C (Joback; Gold,Ogle Methods)
Selected MP: 212.02 deg C (Weighted Value)
TYPE |
NUM |
MELT DESCRIPTION |
COEFF |
VALUE |
Group |
1 |
>NH (ring) |
101.51 |
101.51 |
Group |
1 |
-S- (ring) |
73.93 |
73.93 |
Group |
4 |
CH (aromatic) |
8.13 |
32.52 |
Group |
8 |
-C (aromatic) |
37.02 |
296.16 |
Group |
2 |
-NH2 (to arom) |
66.89 |
133.78 |
Group |
2 |
-SH (to aromat) |
20.09 |
40.18 |
* |
|
Equation Constant |
|
122.50 |
RESULT |
MELTING POINT in Kelvin |
800.58 |
||
RESULT-limit |
MELTING POINT in Kelvin |
623.00 |
||
|
MELTING POINT in deg C |
349.84 |
MPBPVP (v1.43) Program Results:
===============================
Component 1
SMILES : CSC6=C7Sc8c9ccccc9ccc8N=C7C=2SC=3C(=O)C(SC)=C4Sc5c(N=C4C=3SC=2C6(=O))ccc1ccccc51
MOL FOR: C34 H18 N2 O2 S6
MOL WT : 678.89
Melting Point: 349.84 deg C (Adapted Joback Method)
Melting Point: 349.84 deg C (Gold and Ogle Method)
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)
Selected MP: 349.84 deg C (Weighted Value)
TYPE |
NUM |
MELT DESCRIPTION |
COEFF |
VALUE |
Group |
2 |
-CH3 |
-5.10 |
-10.20 |
Group |
4 |
=C= |
17.78 |
71.12 |
Group |
6 |
=C< (ring) |
37.02 |
222.12 |
Group |
2 |
>C=O (ring) |
75.97 |
151.94 |
Group |
2 |
-N= (ring) |
68.40 |
136.80 |
Group |
2 |
-S- (nonring) |
34.40 |
68.80 |
Group |
4 |
-S- (ring) |
73.93 |
295.72 |
Group |
12 |
CH (aromatic) |
8.13 |
97.56 |
Group |
4 |
-C (aromatic) |
37.02 |
148.08 |
Group |
4 |
C (3a aromatic) |
37.02 |
148.08 |
* |
|
Equation Constant |
|
122.50 |
RESULT |
MELTING POINT in Kelvin |
1452.52 |
||
RESULT-limit |
MELTING POINT in Kelvin |
623.00 |
||
|
MELTING POINT in deg C |
349.84 |
Description of key information
The melting point of the test item could not be determined experimentally as the test item decomposes at ca. 100 °C before melting. Therefore, the melting point was estimated using QSAR.
Since the chemical structure of the test item is unknown, a theoretical structure was derived for the two components contained in the test item considering the educts and the manufacturing process used for the synthesis of the test item. The derived structures represent the anticipated monomeric units of the high molecular weight polymeric components of the test item where monomeric structures are linked via sulfur chains. The SMILES code of the monomeric units is CSC6=C7Sc8c9ccccc9ccc8N=C7C=2SC=3C(=O)C(SC)=C4Sc5c(N=C4C=3SC=2C6(=O))ccc1ccccc51and Sc1cc2Nc3cc(S)c(N)cc3Sc2cc1N for component 1 and 2, respectively.
Using MPBVP v1.43 the melting point of component 1 and 2 was calculated to be 349.84 °C and 212.02 °C, respectively. Both components are within the applicability domain of the model. Thus, the estimation is considered to be accurate. The lower melting point of Component 2 is seen as worst case, and therefore, defined as key value.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 212.02 °C
Additional information
The melting point for the theoretical monomeric units of component 1 and 2 of the test item was calculated using MPBVP v1.43 as part of EPISuite v4.11 from US Environmental Protection Agency.
Using MPBVP v1.43 the melting point of Component 1 and 2 was calculated to be 349.84 °C and 212.02 °C, respectively. (EPI Suite, 2014).
The adequacy of a prediction depends on the following conditions:
a) the (Q)SAR model is scientifically valid: the scientific validity is established according to the OECD principles for (Q)SAR validation;
b) the (Q)SAR model is applicable to the query chemical: a (Q)SAR is applicable if the query chemical falls within the defined applicability domain of the model;
c) the (Q)SAR result is reliable: a valid (Q)SAR that is applied to a chemical falling within its applicability domain provides a reliable result;
d) the (Q)SAR model is relevant for the regulatory purpose.
For assessment and justification of these 4 requirements the QMRF and QPRF files were developed and attached to this study record.
Description of the prediction Model
The prediction model was descripted using the harmonised template for summarising and reporting key information on (Q)SAR models. For more details please refer to the attached QSAR Model Reporting Format (QMRF) file.
Assessment of estimation domain
The assessment of the estimation domain was documented in the QSAR Prediction Reporting Format file (QPRF). Please refer to the attached document for the details of the prediction and the assessment of the estimation domain.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.