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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2018-05-07 - 2018-06-27
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 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Deviations:
no
GLP compliance:
no
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1-benzyl-5-phenylbarbituric acid
EC Number:
276-940-2
EC Name:
1-benzyl-5-phenylbarbituric acid
Cas Number:
72846-00-5
Molecular formula:
C17H14N2O3
IUPAC Name:
1-benzyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
Test material form:
solid: particulate/powder
Specific details on test material used for the study:
Molecular Formula : C17H14N2O3
Molecular Weight : 294.3
Physical Appearance : White powder
CAS No. : 72846-00-5
Batch Number : 170240
Purity : 99.5%

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
2.57
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
1-Benzyl-5-phenylbarbituric acid (BPBA) was found to be 2.57 (Log Pow) at 25 ±1.0 °C.
Executive summary:

Shake flask method was used for determination of partition coefficient of 1-Benzyl-5-

phenylbarbituric acid (BPBA). 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 1-Benzyl-5-phenylbarbituric acid (BPBA)in water (buffer of pH 7.0) and

n-octanol.

A stock solution 0.0088 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 noctanol]

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 1-Benzyl-5-phenylbarbituric acid (BPBA) in n-octanol and water (buffer).

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

1-Benzyl-5-phenylbarbituric acid (BPBA) is 2.57 (Log Pow) at 25 ± 1.0 °C.