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EC number: 481-150-8 | CAS number: 500011-86-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Study completed under GLP according to OECD 107.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 006
- Report date:
- 2006
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Remarks:
- The study was conducted according to the guideline in effect at time of study conduct.
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Remarks:
- The study was conducted according to the guideline in effect at time of study conduct.
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- -
- EC Number:
- 481-150-8
- EC Name:
- -
- Cas Number:
- 500011-86-9
- Molecular formula:
- C9H5BrClN3O2
- IUPAC Name:
- 3-bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid
- Reference substance name:
- 1H-Pyrazole-5-Carboxylic Acid, 3-Bromo-1-(3-Chloro-2-Pyridinyl)-
- IUPAC Name:
- 1H-Pyrazole-5-Carboxylic Acid, 3-Bromo-1-(3-Chloro-2-Pyridinyl)-
- Reference substance name:
- DBC 80
- IUPAC Name:
- DBC 80
- Details on test material:
- - Name of test material (as cited in study report): IN-DBC80
- Molecular weight: 302.52
- Physical state: Tan colour powder
- Analytical purity: 96.7%
- Lot/batch No.: 008
- Expiration date of the lot/batch: 22nd July, 2008
- Storage condition of test material: Stored in the dark at room temperature (ambient
<25 degrees Celcius).
Constituent 1
Constituent 2
Constituent 3
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- ca. 0.53
- Temp.:
- 23 °C
- Type:
- Pow
- Partition coefficient:
- ca. -0.68
- Temp.:
- 23 °C
- pH:
- 4
- Type:
- Pow
- Partition coefficient:
- ca. -1.49
- Temp.:
- 23 °C
- pH:
- 7
- Type:
- Pow
- Partition coefficient:
- ca. -1.59
- Temp.:
- 23 °C
- pH:
- 9
- Details on results:
- Partition coefficient of IN-DBC80 determined in Milli Q water was 0.53 +/- 0.05 at 23 +/- 1 deg C
Partition coefficient of IN-DBC80 determined in pH 4.0 buffer was -0.68 +/- 0.05 at 23 +/- 1 deg C
Partition coefficient of IN-DBC80 determined in pH 7.0 buffer was -1.49 +/- 0.11 at 23 +/- 1 deg C
Partition coefficient of IN-DBC80 determined in pH 9.0 buffer was -1.59 +/- 0.11 at 23 +/- 1 deg C
Any other information on results incl. tables
Linearity of Response Results: A plot of the found peak area of IN-DBC80 vs. the concentration of IN-DBC80 in the samples showed acceptable linearity, as indicated by the correlation coefficient of 0.9996.
System Precision Results: The coefficient of variation for the 10 determined peak areas was 1.43%, which shows an acceptable system precision.
Assay Accuracy and Assay Precision Results: Multiple recovery control samples (n=6) at each of 2 fortification levels equivalent to 109.06 ug/mL and 1023.3 ug/mL IN-DBC80 in final solution were assayed using HPLC conditions consistent with study conditions. The overall assay accuracy of 95.12% and precision RSD of 1.67% indicated an acceptable method of analysis in low concentration. The overall assay accuracy of 96.68% and precision RSD of 1.20% indicated an acceptable method of analysis in high concentration.
Method Specificity Results: No significant interference was observed from the Milli-Q water, n-octanol, and pH 4.0, 7.0 and 9.0 buffer samples.
Applicant's summary and conclusion
- Conclusions:
- The mean partition coefficient values of IN-DBC80 at 23 +/- 1 degree Celcius were determined to be 0.53 +/- 0.05 in Milli Q water, -0.68 +/- 0.05 in pH 4.0 buffer, -1.49 +/- 0.11 in pH 7.0 buffer, and -1.59 +/- 0.11 in pH 9.0 buffer. The water solubility study conducted on IN-DBC80 showed an increase in the water solubility with increasing pH. This is due to the acidic nature of IN-DBC80 and is also demonstrated as a decrease in the partition coefficient with increasing pH.
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