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Physical & Chemical properties

Water solubility

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Reference
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Key result
Remarks on result:
not determinable
Remarks:
Mixtures of organic compounds, such as UVCB and multi-constituent substances, behave differently from their single constituent compounds when brought into contact with water. In the case of the test substance, expected constituents were detected in the aqueous phase using LC-MS. However, reflecting the range of structures, constituents were expected to exhibit a wide range of water solubility, and water solubility measurements for these substances are loading rate dependent due to their complex composition.Therefore, the above definition for solubility of a single substance in water is not applicable to substances which are multi-component, such as multi-constituent or UVCB substances, i.e. complex substances. The usually accepted meaning of ‘solubility’ in such cases is ‘the composition of the aqueous solution formed at equilibrium under a defined set of conditions’. Temperature and the amount of substance added per unit volume of water (i.e. the ‘loading’) are the main factors to consider. It was not possible to establish that equilibrium of all components has been achieved; in this case, time and type of agitation of the test vessels have been described.
Details on results:
Solutions of hydrazine carboximidamide, 2-[(2-hydroxyphenyl)methylene] – reaction products with 2-undecanone were qualitatively analyzed using liquid chromatography with mass spectrometer detection. Multiple unidentified species were detected in a water solution of the test substance prepared above the estimated solubility, based on visual observation. Additional LC MS analysis of a more concentrated solution of the test substance in water, which was analyzed in the same manner as the preliminary sample, identified nine peaks having high water solubility based on their substantial peak size. Product ion scans were collected for these nine peaks, but further identification of the molecular identity of these nine constituents was not successful.
Conclusions:
The determination of the water solubility of hydrazine carboximidamide, 2 [(2 hydroxyphenyl)methylene] – reaction products with 2-undecanone was accomplished by preparing solutions in water and analyzing by visual observation and qualitatively analyzing for constituents seen in the sample using liquid chromatography with mass spectrometer detection. The preliminary test yielded an approximate solubility of < 0.1 mg/mL (g/L) in water by visual observation.
Aqeuous solutions of hydrazine carboximidamide, 2-[(2-hydroxyphenyl)methylene] – reaction products with 2-undecanone were qualitatively analyzed using liquid chromatography with mass spectrometer detection. Multiple unidentified species were detected in a water solution of the test substance prepared above the estimated solubility, based on visual observation. Additional LC MS analysis of a more concentrated solution of the test substance in water, which was analyzed in the same manner as the preliminary sample, identified nine peaks having high water solubility based on their substantial peak size. Product ion scans were collected for these nine peaks, but further identification of the molecular identity of these nine constituents was not successful. However, the wide variation in the individual water solubilities of these unknown species, in addition to the presence of additional constituents at lower amounts in water, is consistent with the behavior of multi-constituent or UVCB substances, i.e. complex substances.
Executive summary:

Mixtures of organic compounds, such as UVCB and multi-constituent substances, behave differently from their single constituent compounds when brought into contact with water.  In the case of the test substance, expected constituents were detected in the aqueous phase using LC-MS.  However, reflecting the range of structures, constituents were expected to exhibit a wide range of water solubility, and water solubility measurements for these substances are loading rate dependent due to their complex composition.Therefore, the above definition for solubility of a single substance in water is not applicable to substances which are multi-component, such as multi-constituent or UVCB substances, i.e. complex substances. The usually accepted meaning of ‘solubility’ in such cases is ‘the composition of the aqueous solution formed at equilibrium under a defined set of conditions’. Temperature and the amount of substance added per unit volume of water (i.e. the ‘loading’) are the main factors to consider. It was not possible to establish that equilibrium of all components has been achieved; in this case, time and type of agitation of the test vessels have been described.

Description of key information

The determination of the water solubility of hydrazine carboximidamide, 2 [(2 hydroxyphenyl)methylene] – reaction products with 2-undecanone was accomplished by preparing solutions in water and analyzing by visual observation and qualitatively analyzing for constituents seen in the sample using liquid chromatography with mass spectrometer detection. The preliminary test yielded an approximate solubility of < 0.1 mg/mL (g/L) in water by visual observation.  

Aqeuous solutions of hydrazine carboximidamide, 2-[(2-hydroxyphenyl)methylene] – reaction products with 2-undecanone were qualitatively analyzed using liquid chromatography with mass spectrometer detection.  Multiple unidentified species were detected in a water solution of the test substance prepared above the estimated solubility, based on visual observation.  Additional LC MS analysis of a more concentrated solution of the test substance in water, which was analyzed in the same manner as the preliminary sample, identified nine peaks having high water solubility based on their substantial peak size.  Product ion scans were collected for these nine peaks, but further identification of the molecular identity of these nine constituents was not successful.  However, the wide variation in the individual water solubilities of these unknown species, in addition to the presence of additional constituents at lower amounts in water, is consistent with the behavior of multi-constituent or UVCB substances, i.e. complex substances.  

Key value for chemical safety assessment

Additional information

Mixtures of organic compounds, such as UVCB and multi-constituent substances, behave differently from their single constituent compounds when brought into contact with water.  In the case of the test substance, expected constituents were detected in the aqueous phase using LC-MS.  However, reflecting the range of structures, constituents were expected to exhibit a wide range of water solubility, and water solubility measurements for these substances are loading rate dependent due to their complex composition.Therefore, the above definition for solubility of a single substance in water is not applicable to substances which are multi-component, such as multi-constituent or UVCB substances, i.e. complex substances. The usually accepted meaning of ‘solubility’ in such cases is ‘the composition of the aqueous solution formed at equilibrium under a defined set of conditions’. Temperature and the amount of substance added per unit volume of water (i.e. the ‘loading’) are the main factors to consider. It was not possible to establish that equilibrium of all components has been achieved; in this case, time and type of agitation of the test vessels have been described.