Calcium 1,4-bis(2-ethylhexyl) bis(2-sulphosuccinate)

Boiling point

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

boiling point

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

equivalent or similar to guideline

Guideline:

OECD Guideline 103 (Boiling Point)

Principles of method if other than guideline:

The test is conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A.2 and OECD Test Guideline 103.

The test is conducted to determine the temperature or temperature range of the phase transition from a liquid to a vapour. The test also determines if the sample undergoes exothermic decomposition.

GLP compliance:

no

Type of method:

differential scanning calorimetry

Specific details on test material used for the study:

Batch FPAC1822263.
Substance tested is a 56%wt solution of calcium docusate in corn oil. Attempts were made to obtain neat/pure test material but the substance is extremely difficult to handle in the neat form. The form of the substance tested reflects how the substance will be supplied and placed on the market.

Key result

Boiling pt.:

>= 339 °C

Atm. press.:

ca. 101 kPa

Decomposition:

yes

Decomp. temp.:

ca. 339 °C

Three transition events were detected in the test item DSC thermograms.

The first was an endothermic event starting at approximately -14°C which is the melting/freezing point of the test item which correlates with the melting/freezing point value for pure corn oil (-11°C to -8°C)*

The second endothermic event started at 224°C which correlates well with smoke point data for pure corn oil (230 -238°C)*

The third exothermic event started at 339°C which is assumed to be the onset of decomposition of the test item (docusate calcium and/or corn oil).

*Ullmans encyclopedia of industrial chemistry Vol A 10, Fats and Oils VCH Weinheim 1995 and Baileys industrial oil & fat products, 6th Edition 2005, Wiley-Interscience New York.

Conclusions:

According to the DSC method, the boiling point of the test item was determined to be >=339°C. However, this was the onset of decomposition rather than boiling of the test item. Due to the nature of the sample tested (56% w/w docusate calcium in corn oil) it is not possible to discriminate between decomposition of the registered substance or the corn oil at this temperature. Hence the boiling point is reported as >=339°C for calcium docusate.

Executive summary:

According to the DSC method, the boiling point of the test item was determined to be >=339°C. However, this was the onset of decomposition rather than boiling of the test item. Due to the nature of the sample tested (56% w/w docusate calcium in corn oil) it is not possible to discriminate between decomposition of the registered substance or the corn oil at this temperature. Hence the boiling point is reported as >=339°C for calcium docusate.

Reference 2

Endpoint:

boiling point

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

May 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 limited documentation / justification

Justification for type of information:

Results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

Qualifier:

no guideline followed

Principles of method if other than guideline:

MPBPWIN estimates the normal boiling point using an adaptation of the Stein and Brown (1994) method which is an extension and refinement of the Joback method (Joback, 1982; Reid et al, 1987).  The Stein and Brown (1994) method is a group contribution QSAR (quantitative structure activity relationship) method that calculates boiling point (Tb) of a compound by adding group increment values according to the relationship:

Tb  =  198.2  + Σ( ni * gi )

where  gi  is a group increment value and  ni  is the number of times the group occurs in the compound.  The resulting  Tb  (deg K) is then corrected by one of the following equations:

Tb (corr)  =  Tb  -  94.84  +  0.5577 Tb  -  0.0007705 (Tb)2   [Tb <= 700 K]

Tb (corr)  =  Tb  + 282.7  -  0.5209 Tb     [Tb > 700 K]

The Stein and Brown (1994) method was developed using a training dataset of boiling points for 4426 diverse organic compounds collected from the Aldrich Handbook (Aldrich, 1990).

GLP compliance:

no

Type of method:

other: QSAR Prediction (MPBPWIN v1.43)

Specific details on test material used for the study:

The following SMILES string was used as input to the MPBPWIN v1.43 model for predicting the boiling point of Docusate Calcium:
[Ca]CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=OCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O

Key result

Boiling pt.:

ca. 915 °C

Atm. press.:

101 kPa

Conclusions:

The boiling point of docusate calcium was predicted to be 915°C

Executive summary:

The US EPA EPI Suite QSAR model software package (MPBPWIN v.143) was used to predict the boiling point of docusate calcium.

The following SMILES string was used as input to the model:

[Ca]CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=OCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O

The boiling point of the substance is predicted to be 915°C

Description of key information

According to the DSC method, the boiling point of the test item was determined to be >=339°C. However, this was the onset of decomposition rather than boiling of the test item. Due to the nature of the sample tested (56% w/w docusate calcium in corn oil) it is not possible to discriminate between decomposition of the registered substance or the corn oil at this temperature. Hence the boiling point is reported as >=339°C for calcium docusate.

In a supporting study, the boiling point of the substance is predicted to be 915°C

Key value for chemical safety assessment

Boiling point at 101 325 Pa:

339 °C

Additional information

In the supporting study, the US EPA EPI Suite QSAR model software package (MPBPWIN v.143) was used to predict the boiling point of docusate calcium.

The following SMILES string was used as input to the model:

[Ca]CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=OCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O