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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018-04-05 - 2018-06-01
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
GLP compliance:
no
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Phenylsuccinic acid
EC Number:
211-238-1
EC Name:
Phenylsuccinic acid
Cas Number:
635-51-8
Molecular formula:
C10H10O4
IUPAC Name:
2-phenylbutanedioic acid
Test material form:
solid: particulate/powder

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
0.31
Temp.:
25 °C
pH:
7

Applicant's summary and conclusion

Conclusions:
Based on the results obtained from the study, it is concluded that the partition coefficient of the
Trans-2,3-Dibromo-2-Butene-1,4-Diol was found to be 0.31 (Log Pow) at 25  1.0 °C.
Executive summary:

The study entitled “Determination of Partition Coefficient of trans-2,3-Dibromo-2-Butene-1,4-Diol”

was performed in compliance with Study Plan No. P/PCP2646/PCOE/18 which incorporated the

recommendations made in the Guideline: (Guidelines: OECD 107, OECD 117, OPPTS 830.7550

and OPPTS 830.7570).

Shake flask method was used for determination of partition coefficient of trans-2,3-Dibromo-2-

Butene-1,4-Diol. The study was performed at 25  1.0 °C and at pH of 7.0.

Stability of test item was determined in water (buffer of pH 7.0) and n-octanol at 25  1.0 °C for a

period of 48 hours. Test item was found to be stable in both water (buffer of pH 7.0) and n-octanol

for a period of 48 hours at test temperature. Validated HPLC method was used for determination of

concentration of trans-2,3-Dibromo-2-Butene-1,4-Diol in water (buffer of pH 7.0) and n-octanol.

A stock solution of 2001.6 mg/L (equivalent to 0.0081 mol/L) of test item was prepared in n-octanol

saturated with water (buffer). Solutions of three different ratios (1:1, 2:1 and 0.5:1) of test item were

prepared in n-octanol and water (buffer of pH 7.0) for determination of partition coefficient. The two

layers were mixed well by shaking with hand for about 5 minutes. The phase separation of the

mixture was achieved at the test temperature by centrifugation at 1000 rpm for 5 minutes. The two

layers [water (buffer) and n-octanol] were separated and the concentrations of test item dissolved in

both phases were determined by validated HPLC method. The partition coefficient was estimated

from the ratio of the solubility of trans-2,3-Dibromo-2-Butene-1,4-Diol in n-octanol and water

(buffer).

Based on the results obtained from the study, it is concluded that the partition coefficient of the

trans-2,3-Dibromo-2-Butene-1,4-Diol is 0.31 (Log Pow) at 25  1.0 °C.