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Partition coefficient

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Reference
Endpoint:
partition coefficient
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 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
not specified
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
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 n-octanol/water partition coefficient by OECD 107 was not possible.
Details on results:
Due to the lack of a specific analytical method capable of quantifying the test material, the determination of the n-octanol/water partition coefficient by OECD 107 was not possible.
Additionally, due to the inability to detect test material by HPLC-UV, the determination of the n-octanol/water partition coefficient by OECD 117 was not possible.
Conclusions:
Due to the lack of a specific analytical method capable of quantifying the test material, the determination of the n-octanol/water partition coefficient by OECD 107 was not possible. For this reason, an exemption from OECD 107 testing is requested. Additionally, due to the inability to detect the test material by HPLC-UV, a waiver from OECD 117 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 n-octanol/water partition coefficient by OECD 107 was not possible. For this reason, an exemption from OECD 107 testing is requested. Additionally, due to the inability to detect the test material by HPLC-UV, a waiver from OECD 117 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 n-octanol/water partition coefficient by OECD 107 was not possible. For this reason, an exemption from OECD 107 testing is requested. Additionally, due to the inability to detect the test material by HPLC-UV, a waiver from OECD 117 is requested.

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 n-octanol/water partition coefficient by OECD 107 was not possible. For this reason, an exemption from OECD 107 testing is requested. Additionally, due to the inability to detect the test material by HPLC-UV, a waiver from OECD 117 is requested.