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Melting point / freezing point

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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:
OECD Guideline 102 (Melting point / Melting Range)
Version / remarks:
1995
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.1 (Melting / Freezing Temperature)
Version / remarks:
2008
Deviations:
no
Qualifier:
according to
Guideline:
EPA OPPTS 830.7200 (Melting Point / Melting Range)
Version / remarks:
1998
Deviations:
no
GLP compliance:
yes (incl. certificate)
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

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)
240 – 430 (exo)

1.96

992.9

PN14809

4.31

---
---

50 – 120 (endo)
230 – 400 (exo)

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.

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:
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

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

 

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:
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

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

 

 

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.

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.