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EC number: 222-468-7 | CAS number: 3483-12-3
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 26 February 2020
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 020
- Report date:
- 2020
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- Commission Regulation (EC) No 440/2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (R*,R*)-1,4-dimercaptobutane-2,3-diol
- EC Number:
- 222-468-7
- EC Name:
- (R*,R*)-1,4-dimercaptobutane-2,3-diol
- Cas Number:
- 3483-12-3
- Molecular formula:
- C4H10O2S2
- IUPAC Name:
- 1,4-disulfanylbutane-2,3-diol
Constituent 1
- Specific details on test material used for the study:
- Batch no. 44606300 / 50774
Test item storage 2–8 °C, under nitrogen
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 0.07
- Temp.:
- 25 °C
- pH:
- 5
- Remarks on result:
- other:
- Remarks:
- calculated as the mean of two determinations
- Details on results:
- Theoretical value of the log Pow
The log Pow value of the non-ionised test item species was calculated to be -0.28 (https://chemicalize.com/#/calculation).
HPLC method:
The dead time was determined to be 1.336 min.
Two determinations of the log Pow value of the test item were conducted by injecting a mixed solution of all reference items as well as the single test item solution twice using a phosphate buffered system at pH 5.0.
The retention time of 1,4-Dithiothreitol was 1.537 min in both runs, the single injection run (injecting test item and each reference substance separately) and in the mixed injection run (injecting test item and all reference items together).
The log Pow value for 1,4-Dithiothreitol was determined to be 0.07 (95% confidence interval: -0.34 - 0.48) in the first and the second injection.
Consequently, the log Pow value of 1,4-Dithiothreitol (CAS no. 3483-12-3) at pH 5.0 and 25 °C, calculated as the mean of both determinations, is 0.07.
Any other information on results incl. tables
Regression for the determination of the log POW value of 1,4-Dithiothreitol with the first injection
Plot log Pow vs log k:
| Coefficient of regression (r2) | 0.974 |
| Intercept (A) | 1.836 |
| Slope (B) | 2.15 |
| log Pow | 0.07 |
| 95% confidence interval for log Pow | -0.34 - 0.48 |
Regression for the determination of the log POW value of 1,4-Dithiothreitol with the second injection
| Coefficient of regression (r2) | 0.974 |
| Intercept (A) | 1.836 |
| Slope (B) | 2.15 |
| log Pow | 0.07 |
| 95% confidence interval for log Pow | -0.34 - 0.48 |
Applicant's summary and conclusion
- Conclusions:
- The HPLC method was applied for the determination of the log Pow of 1,4-Dithiothreitol. The log Pow value for 1,4-Dithiothreitol was determined to be 0.07 (95% confidence interval: -0.34 - 0.48) in the first and the second injection.
Consequently, the log Pow value of 1,4-Dithiothreitol at pH 5.0 and 25 °C is 0.07. - Executive summary:
The partition coefficient between octanol and water (Pow) of 1,4-Dithiothreitol (CAS no. 3483-12-3) was determined according to the OECD guideline 117. This determination is based upon a regression analysis of the log POW values of reference items against their respective retention times as determined by HPLC analysis.
The following reference items were used: Caffeine, 4-Acetylpyridine, Acetanilide, Acetophenone, Methyl benzoate, Benzophenone and Benzyl benzoate. The dead time of the HPLC system was determined with Thiourea.
This set of reference items yielded a calibration with log Pow values ranging from -0.07 to 4.0 and retention times ranging from 1.463 to 11.287 minutes. The dead time of the HPLC system was 1.336 minutes.
Two determinations of the log Pow value of the test item were conducted using a phosphate buffered system at pH 5.0 by injecting a mixed solution of all reference items as well as the single test item.
The log Pow value for 1,4-Dithiothreitol was determined to be 0.07 (95% confidence interval: -0.34 - 0.48) in the first and the second injection.
Consequently, the log Pow value of 1,4-Dithiothreitol at pH 5.0 and 25 °C is 0.07.
The determination is valid since the values of log Pow derived from the two repeated measurements fall within ±0.1 log units.
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