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Diss Factsheets
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EC number: 209-406-4 | CAS number: 577-11-7
- 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
Dissociation constant
Administrative data
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a (Q)SAR model, with limited documentation / justification, but validity of model and reliability of prediction considered adequate based on a generally acknowledged source
- Justification for type of information:
- 1. SOFTWARE
ChemAxon
2. MODEL (incl. version number)
pKa plugin
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
[Na+].CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Yes
- Unambiguous algorithm: Yes
- Defined domain of applicability: details provided in https://docs.chemaxon.com/display/docs/Training+the+pKa+Plugin
5. APPLICABILITY DOMAIN
- Descriptor domain: https://docs.chemaxon.com/display/docs/Training+the+pKa+Plugin
- Structural and mechanistic domains: https://docs.chemaxon.com/display/docs/Training+the+pKa+Plugin
- Similarity with analogues in the training set: high
6. ADEQUACY OF THE RESULT
The result is considered relevant.
Data source
Reference
- Reference Type:
- review article or handbook
- Title:
- FooDB Food data base
- Author:
- FooDB
- Bibliographic source:
- http://foodb.ca/compounds/FDB008438
- Report date:
- 2018
Materials and methods
- Principles of method if other than guideline:
- Assessment of the pKa based on the molecular structure of the substance. QSAR tool: ChemAxon. ChemAxon is an establied QSAR tool, the FooDB is a high quality data base. Therefore, the results are considered relevant.
- GLP compliance:
- no
Test material
- Reference substance name:
- Docusate sodium
- EC Number:
- 209-406-4
- EC Name:
- Docusate sodium
- Cas Number:
- 577-11-7
- Molecular formula:
- C20H38O7S.Na
- IUPAC Name:
- sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate
Constituent 1
Results and discussion
- Dissociating properties:
- yes
Dissociation constant
- No.:
- #1
- pKa:
- -0.75
- Temp.:
- 20 °C
- Remarks on result:
- other: QSAR ChemAxon
Any other information on results incl. tables
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Showing Compound Docusate sodium (FDB008438)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Creation date | 2010-04-08 22:08:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Update date | 2018-01-23 19:03:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Primary ID | FDB008438 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB Name | Docusate sodium | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Anionic surfactant used as wetting/dispersing/emulsifying agent in food processing. Hog/poultry scald agent. Used in cheeses, salad dressings, cocoa and dairy products. Docusate sodium is found in cocoa and cocoa products, milk and milk products, and herbs and spices. | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Number | 577-11-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOLSDFPDBSMILESInChI |
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Synonyms | entries
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Predicted Properties |
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Chemical Formula | C20H38NaO7S | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC name | sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonic acid |
Applicant's summary and conclusion
- Conclusions:
- pKa docusate sodium: -0.75
- Executive summary:
The dissociation constant of docusate sodium as calculated with the QSAR ChemAxon is given as -0.75. The applicability domain of the QSAR tool is not provided. However, since this reported in the FooDB, the result is considered to be relevant for the WoE approach.
The pkA can be predicted to be outside the range of 5 - 9 which is given as criterion in R.7.a. Hence, the study is not needed.
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