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EC number: 204-889-8 | CAS number: 128-49-4
- 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:
- (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:
- Within the US EPA EPI Suite MPBPWIN v.143 model, MPBPWIN estimates melting point by two different methods. The first is an adaptation of the Joback group contribution method for melting point (Joback, 1982; Reid et al; 1987) and the second is a simple Gold and Ogle method suggested by Lyman (1985).
The original Joback methodology used a data set of 388 compounds to derive 41 chemical structure group descriptors via multiple linear regression (Joback, 1982). The Joback adaptation in MPBPWIN is an extension of the original method to include the same groups as in the adapted Stein and Brown boiling point method (see Boiling Point). In addition, MPBPWIN also uses melting point correction factors for specific structures. Appendix F contains a complete list the group descriptors and coefficient values.
The second estimation method (Gold and Ogle, 1969), simply relates melting point (Tm) to boiling point (Tb) as follows (both values in K):
Tm = 0.5839 Tb
MPBPWIN averages the adapted Joback and the Gold and Ogle estimates and reports the average estimate as well as both individual estimates.
MPBPWIN then goes one step further. It reports a "suggested" melting point (MP) that is based upon the two individual estimates and several criteria. First, MPBPWIN looks at the difference between the two estimates. If the difference is small (< 30 K), the suggested MP is simply the average. When this criteria fails (which occurs quite often), MPBPWIN examines the structure type and the magnitude of the difference. It then decides which estimate is more likely to be accurate and "weights" the suggested MP accordingly. For example, when MPBPWIN detects an amino-acid structure, it uses a 75% weighting factor for the higher estimate and 25% for the lower estimate to derive the suggested MP. Weighting factors in MPBPWIN were approximated through observation of estimated versus experimental MP.
The adapted Joback method can significantly over-estimate MP for some structures. A similar error occurs in the Stein and Brown (1994) boiling point method (when BP > 500 K) before a quadratic or linear equation corrects the error. This type of correction was not developed for MPBPWIN. Instead, MPBPWIN applies a "cut-off" MP at approximately 350 deg C; that is, any MP estimate above 350 deg C is reduced to 350 deg C. When MPBPWIN detects a large difference between a very high adapted Joback estimate and a much lower Gold and Ogle estimate, it usually weights the suggested MP strongly to the Gold and Ogle estimate (again, it depends on structure). When used alone, the adapted Joback MP method can be very inaccurate for some structures (usually by estimating too high). The simplistic Gold and Ogle method is also inaccurate for various structures. However, when combined in the MPBPWIN format, estimation accuracy improves significantly for very large, diverse datasets. - 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 melting 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
- Melting / freezing pt.:
- ca. 349.8 <= °C
- Decomposition:
- no
- Decomp. temp.:
- > °C
- Conclusions:
- The melting point of docusate calcium is predicted to be 349.8°C
- Executive summary:
The US EPA EPI Suite QSAR model software package (MPBPWIN v.143) was used to predict the melting 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 melting point of the substance is predicted to be 349.8°C
- Endpoint:
- melting point/freezing point
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 2019
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- comparable to guideline study
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 102 (Melting point / Melting Range)
- 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.1 and OECD Test Guideline 102 - Differential Scanning Calorimetry (DSC)
- 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
- Melting / freezing pt.:
- ca. -14 °C
- Atm. press.:
- ca. 101 kPa
- Decomposition:
- no
- Remarks on result:
- other: The first 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)*
- Melting / freezing pt.:
- ca. 224 °C
- Atm. press.:
- ca. 101 kPa
- Decomposition:
- no
- Remarks on result:
- other: The second endothermic event started at 224°C which correlates well with smoke point data for pure corn oil (230 -238°C)
- Atm. press.:
- ca. 101 kPa
- Decomposition:
- yes
- Decomp. temp.:
- 339 °C
- Remarks on result:
- other: 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)
- Conclusions:
- According to the DSC method, the melting/freezing point of the test item was determined to be -14°C which is attributed to corn oil, not calcium docusate (which is solid at ambient temperature). Due to the nature of the sample tested (56% w/w docusate calcium in corn oil) it was not possible to determine an accurate freezing/melting temperature of the registered substance.
- Executive summary:
A melting point test for Docusate Calcium (56% w/w in corn oil) was conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A.1 and OECD Test Guideline 102 (DSC method)
According to the DSC method, the melting/freezing point of the test item was determined to be -14°C which is attributed to the corn oil present in the sample and not calcium docusate (which is a solid at ambient temperature). Due to the nature of the sample tested (56% w/w docusate calcium in corn oil) it was not possible to determine an accurate freezing/melting temperature of the registered substance. This information is therefore considered as supplementary and cannot be taken as a reliable result which reflects the true melting/freezing point of the registered substance.
Referenceopen allclose all
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.
Description of key information
A melting point test for Docusate Calcium (56% w/w in corn oil) was conducted in accordance with the procedure described in EU Regulation (EC) 440/2008, Annex Part A test A.1 and OECD Test Guideline 102 (DSC method)
According to the DSC method, the melting/freezing point of the test item was determined to be -14°C which is attributed to the corn oil present in the sample and not calcium docusate (which is a solid at ambient temperature). Due to the nature of the sample tested (56% w/w docusate calcium in corn oil) it was not possible to determine an accurate freezing/melting temperature of the registered substance. This information is therefore considered as supplementary and cannot be taken as a reliable result which reflects the true melting/freezing point of the registered substance.
In the absence of reliable experimental data QSAR has been used to determine a predicted melting point value for the registered substance. The melting point of the substance is predicted to be 349.8°C. This predicted value is selected as the key study for this endpoint.
Key value for chemical safety assessment
- Melting / freezing point at 101 325 Pa:
- 349.8 °C
Additional information
The US EPA EPI Suite QSAR model software package (MPBPWIN v.143) was used to predict the melting 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
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.
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