Docusate sodium

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

Test material information

Constituent 1

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

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

Showing Compound Docusate sodium (FDB008438)

Record Information
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
Synonyms	entries Synonym Source 1,4-Bis(2-ethylhexyl) sodium sulfosuccinate biospider 1,4-Bis(2-ethylhexyl)sulfobutanedioate, sodium salt biospider 2-Ethylhexyl sulfosuccinate sodium biospider Bis(2-ethylhexyl) sodium sulfosuccinate biospider Bis(2-ethylhexyl) sulfosuccinate sodium salt biospider Bis(ethylhexyl) ester of sodium sulfosuccinic acid biospider Colace biospider Complemix db_source Constonate biospider Coprol biospider Showing 1 to 10 of 78 entries Previous 1 2 3 4 5 … 8 Next
Predicted Properties	Property Value Source logP 5.24 ChemAxon pKa (Strongest Acidic) -0.75 ChemAxon pKa (Strongest Basic) -6.9 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 106.97 Ų ChemAxon Rotatable Bond Count 18 ChemAxon Refractivity 107.35 m³·mol⁻¹ ChemAxon Polarizability 47.1 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 0 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
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.