Sodium 4-[(C16-18-(even numbered)-alkylamino)carbonyl]benzoate

Endpoint summary

Description of key information

The substance is not classified for physico-chemical hazards under the CLP. Based on the structure of the substance, it does not meet the criteria for oxidising or explosive properties and based on the handling of the substance it does not meet the criteria for flammability. Based on experimental data, the substance does not meet the criteria for self-heating substances.

Additional information

Sodium 4-[(C16-18-(even numbered)-alkylamino)carbonyl]benzoate is a white solid at ambient temperatures. The data are taken from substance identification information in a GLP-compliant, guideline study available as an unpublished report (Envigo 2018). The density has been determined to be 1110 kg/m3 at 20°C in a GLP-compliant pycnometer test following OECD guideline 109 (Envigo 2018). The substance was determined to visually decompose, without melting, from approximately 200°C in a GLP-compliant capillary test following OECD guideline 102 (Envigo 2018). The substance was determined to not have a relative self-ignition below 400°C in a GLP-compliant study following EC 440/2008 A16 method (Envigo 2018).

No determination of vapour pressure was feasible as the substance is predicted to have a vapour pressure below the limit of detection of the standard test methods. Standard test methods, according to OECD guideline 104, are able to measure vapour pressure from 10 E-10 Pa to 10 E+05 Pa. Sodium 4-[(C16-18-(even numbered)-alkylamino)carbonyl]benzoate, has two main components, Sodium 4-[(hexadecylamino)carbonyl]benzoate and Sodium 4-[(octadecylamino)carbonyl]benzoate. QSAR results have shown that have predicted vapour pressures are 5.38 E-16 Pa and 9.14 E-17 for Sodium 4-[(hexadecylamino)carbonyl]benzoate and Sodium 4-[(octadecylamino)carbonyl]benzoate, respectively.

The boiling point, granulometry, surface tension, flash point, flammability, explosiveness and oxidising properties studies have been waived. Further, there have been difficulties in conducting other physico-chemical endpoints due to the lack of solubility of the substance in solvents. The substance has been found to be insoluble in the following solvents:

·        Acetic acid

·        Acetone

·        Acetonitrile

·        Aniline

·        Benzene

·        Bromobenzene

·        Chloroform

·        Dichlorobenzene

·        Dichloromethane

·        Dimethylcarbonate

·        Dimethylformamide (DMF)

·        Dimethyl sulfoxide (DMSO)

·        Hexafluoroisopropanol

·        Hexane

·        Methanol

·        N,N-dimethylacetamide

·        Nitrobenzene

·        Nitromethane

·        Octane

·        Pyridine

·        Sulfuric acid

·        Tetrahydrofuran (THF)

·        Toluene

·        Trifluoroacetic acid

·        Water

No determination of water solubility was feasible in a GLP-compliant study following OECD guideline 105 (Envigo 2018) due to the test item, representative of the chemical class of anionic surfactants, showing significant surface-active properties in an aqueous environment. When attempting to generate saturated solutions, a colloidal suspension (i.e. containing micelles < 0.2 µm) was formed. As this dispersed, excess, undissolved material could not be satisfactorily removed by either centrifugation of filtration techniques, it was not possible to isolate a genuine saturated aqueous solution of test item suitable for analysis and quantification. The water solubility prediction of the sodium 4-[(hexadecylamino)carbonyl]benzoate was 0.00038897 mg/L using WATERNT and 0.1349 mg/L using WSKOWWIN. The water solubility prediction of the sodium 4-[(octadecylamino)carbonyl]benzoate was 3.5104E-5 mg/L mg/L using WATERNT and 0.01307 mg/L using WSKOWWIN.

The partition coefficient of the substance could not be determined as it is insufficiently soluble in octanol and water. QSAR results have shown that have predicted partition coefficient are 5.1 Pa and 6.09 for Sodium 4-[(hexadecylamino)carbonyl]benzoate and Sodium 4-[(octadecylamino)carbonyl]benzoate, respectively. The solubility in n-octanol was determined to be less than 4.1 x 10-4 g/L at 20°C in a GLP-compliant study following OECD guideline 105 (Envigo 2018). Due to the absence of a valid analytical technique to evaluate the saturated solutions generated, a solubility limit test was performed by visual assessment. On completion of the static re-equilibration period at 20°C, the saturated solution was observed to be a clear colourless solution, containing excess, undissolved test item observed as fine, irregular shaped particular matter, in suspension.