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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
Study period:
Not specified
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Deviations:
no
GLP compliance:
not specified
Type of method:
flask method
Key result
Remarks on result:
not determinable
Remarks:
Due to the lack of a specific analytical method capable of quantifying the test material, the determination of the water solubility by OECD 105 was not be possible.
Details on results:
Due to the lack of a specific analytical method capable of quantifying the test material, the determination of the water solubility by OECD 105 is not possible.
Conclusions:
Due to the lack of a specific analytical method capable of quantifying the test material, the determination of the water solubility by OECD 105 is not possible. For this reason, a waiver from OECD 105 testing is requested.
Executive summary:

The test material was found to be insoluble in most common organic solvents with the exceptions of CHCl3 and THF. A preliminary UV-vis spectroscopic screening of a solution of the test material in CHCl3 showed a maximum absorbance at 243 nm. Despite this, the test material could not be detected when solutions of the test material were analysed by HPLC, therefore an analytical method based on HPLC-UV could not be developed.

An analytical method based on LCMSMS was also attempted. In the initial Q1 infusion, twelve ions could be observed that were assigned to specific components of the test material. However, only six of these ions were intense enough to optimise the MRMs. When a solution of X-20109 was analysed by LCMSMS, only three of these six ions could be detected. Additionally, these three components were observed to separate on the LC column. Therefore, due to the inability to detect each component of the test material and the precise composition of the test material being unknown, an analytical method based on LCMSMS could not be developed.

Due to the lack of a specific analytical method capable of quantifying the test material, the determination of the water solubility by OECD 105 is not possible. For this reason, a waiver from OECD 105 testing is requested.

Description of key information

Due to the lack of a specific analytical method capable of quantifying the test material, the determination of the water solubility by OECD 105 is not possible.

Key value for chemical safety assessment

Additional information

The test material was found to be insoluble in most common organic solvents with the exceptions of CHCl3 and THF. A preliminary UV-vis spectroscopic screening of a solution of the test material in CHCl3 showed a maximum absorbance at 243 nm. Despite this, the test material could not be detected when solutions of the test material were analysed by HPLC, therefore an analytical method based on HPLC-UV could not be developed.

An analytical method based on LCMSMS was also attempted. In the initial Q1 infusion, twelve ions could be observed that were assigned to specific components of the test material. However, only six of these ions were intense enough to optimise the MRMs. When a solution of X-20109 was analysed by LCMSMS, only three of these six ions could be detected. Additionally, these three components were observed to separate on the LC column. Therefore, due to the inability to detect each component of the test material and the precise composition of the test material being unknown, an analytical method based on LCMSMS could not be developed.

Due to the lack of a specific analytical method capable of quantifying the test material, the determination of the water solubility by OECD 105 is not possible. For this reason, a waiver from OECD 105 testing is requested.