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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
22 May 2001 to 24 May 2001
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2001
Report date:
2001

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
GLP compliance:
not specified
Type of method:
flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
3-amino-2,4,6-triiodobenzoic acid
EC Number:
221-493-0
EC Name:
3-amino-2,4,6-triiodobenzoic acid
Cas Number:
3119-15-1
Molecular formula:
C7H4I3NO2
IUPAC Name:
3-amino-2,4,6-triiodobenzoic acid
Test material form:
solid: bulk
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: Schering AG, Wirkstoffebtrieb F Bergkamen; Batch number 60708021

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
> 3.29 - < 3.31
Temp.:
25 °C
pH:
ca. 1
Remarks on result:
other: 0.1 M HCl
Key result
Type:
log Pow
Partition coefficient:
> 0.96 - < 0.98
Temp.:
25 °C
pH:
ca. 4
Key result
Type:
log Pow
Partition coefficient:
> -0.98 - < -0.96
Temp.:
25 °C
pH:
ca. 7
Key result
Type:
log Pow
Partition coefficient:
> -1.43 - < -1.41
Temp.:
25 °C
pH:
ca. 9

Any other information on results incl. tables

 Single results of the equilibration experiments

The partition coefficient of the test substance was calculated from the ratio of the concentrations found in the two phases at three different phase volume ratios n-octanol/aqueous buffer solution. In order to obtain a material balance, the sum of the test substance concentrations in the octanolic and the aqueous phases after equilibration was compared with the test item concentrations in the stock solutions (octanolic at pH 1 and 4; aqueous at pH 7 and 9). The results are summarized in Tables 2 - 5.

 

Table 2: Single values of the measurements at pH 1

cs

4934 mg/l = 9.58 · 10-3 M

 

Phase volume ratio

n-octanol/water

2 : 1

Phase volume ratio

n-octanol/water

1 : 1

Phase volume ratio

n-octanol/water

1 : 2

 

Sample 1

Sample 2

Sample 1

Sample 2

Sample 1

Sample 2

fo

100

100

100

100

100

100

Vo

10

10

10

10

10

10

co

4986

4962

4910

4927

4936

7960

fw

1

1

1

1

1

1

Vw

10

10

10

10

10

10

cw

2.45

2.47

2.48

2.54

2.5

2.52

Pow

2035

2009

1980

1940

1974

1968

log Pow

3.31

3.30

3.30

3.29

3.30

3.29

% recovery

101.1

100.6

99.6

99.9

100.1

100.6

* detection limit of the HPLC method under consideration of the dilution before analysis

cs : concentration of ZK 2218 in stock solution (pH 1 and 4: octanolic, pH 7 and 9:

aqueous [mg/l]

 

fo : dilution factor, octanolic phase, refers to dilution of octanolic phase before analysis

 

Vo : injection volume, octanolic phase [µl]

 

co : equilibrium concentration of the test item in octanolic phase [mg/l]

 

fw : dilution factor, aqueous phase, refers to dilution of aqueous phase before analysis

 

Vw : injection volume, aqueous phase [µl]

 

cw : equilibrium concentration of the test item in aqueous phase [mg/l]

Pow = co/ cw : n-octanol/water partition coefficient

 

% recovery = ((co · Vwt + co ·Vot )/ cs · Vs ) · 100

 

% recovery : sum of amount in octanolic and aqueous phase after partitioning compared to applied amount of the test item [%]

 

Vwt : total volume of aqueous phase [ml]

 

Vot : total volume of octanolic phase [ml]

 

Vs : volume of stock solution applied [ml]

 

Table 3: Single values of the measurements at pH 4

cs

5045 mg/l = 9.80 · 10-3 M

 

Phase volume ratio

n-octanol/water

2 : 1

Phase volume ratio

n-octanol/water

1 : 1

Phase volume ratio

n-octanol/water

1 : 2

 

Sample 1

Sample 2

Sample 1

Sample 2

Sample 1

Sample 2

fo

100

100

100

100

100

100

Vo

10

10

10

10

10

10

co

4760

4741

4541

4508

4156

4096

fw

10

10

10

10

10

10

Vw

10

10

10

10

10

10

cw

507.8

512.2

467.1

488.2

447

446.9

Pow

9.4

9.3

9.7

9.2

9.3

9.2

log Pow

0.97

0.97

0.99

0.97

0.97

0.96

% recovery

99.4

99.1

99.3

99.0

100.1

98.9

 

Table 4: Single values of the measurements at pH 7

cs

4980 mg/l = 9.67 · 10-3M

 

Phase volume ratio

n-octanol/water

2 : 1

Phase volume ratio

n-octanol/water

1 : 1

Phase volume ratio

n-octanol/water

1 : 2

 

Sample 1

Sample 2

Sample 1

Sample 2

Sample 1

Sample 2

fo

20

20

20

20

20

20

Vo

10

10

10

10

10

10

co

434.6

458.2

478.8

498.8

511.6

529.5

fw

100

100

100

100

100

100

Vw

10

10

10

10

10

10

cw

4158

4192

4559

4577

4810

4776

Pow

0.105

0.109

0.105

0.109

0.106

0.111

log Pow

-0.98

-0.96

-0.98

-0.96

-0.97

-0.96

% recovery

100.9

102.6

101.2

101.9

101.7

101.2

 

Table 5: Single values of the measurements at pH 9

cs

4997 mg/l = 9.71 · 10-3 M

 

Phase volume ratio

n-octanol/water

2 : 1

Phase volume ratio

n-octanol/water

1 : 1

Phase volume ratio

n-octanol/water

1 : 2

 

Sample 1

Sample 2

Sample 1

Sample 2

Sample 1

Sample 2

fo

20

20

20

20

20

20

Vo

10

10

10

10

10

10

co

173.2

174.2

188.4

185

190.3

189.7

fw

100

100

100

100

100

100

Vw

10

10

10

10

10

10

cw

4698

4702

4901

4918

4953

4927

Pow

0.037

0.037

0.038

0.038

0.038

0.039

log Pow

 -1.43

-1.43

-1.42

-1.42

-1.42

-1.41

% recovery

100.9

101.1

101.8

102.1

101.0

100.5

 

Mean values for Pow and log Pow

 

From the ratio of the concentration of the test substance in the two phases (6 measurements at each pH value) the following mean partition coefficients were obtained. The mean log Pow values together with their 95 % confidence intervals were calculated from the mean Pow values and their standard deviations (Table 6).

 

The 95 % confidence intervals were calculated according to the formula

 

95 % CI = (tn-1· s)/ (n1/2)

 

tn-1:integral limits of the t-distribution for (n-1) degrees of freedom and P = 95 %

(n = 6 _ tn-1 = 2.57)

 

s: standard deviation

 

n: degrees of freedom (= number of measurements, n = 6)

Applicant's summary and conclusion

Conclusions:
The flask-shaking method according to EU Testing Guideline A.8 was used to determine the partition coefficient of the test item at 25 °C. The test item was partitioned between n-octanol and aqueous buffer solutions. The test item concentration in each phase after equilibration was determined by HPLC. The 95% confidence intervals for log Pow are as follows:

log Pow: 3.29 to 3.31 at pH 1
log Pow: 0.96 to 0.98 at pH 4
log Pow: - 0.98 to - 0.96 at pH 7
log Pow: - 1.43 to - 1.41 at pH 9
Executive summary:

The flask-shaking method according to EU Testing Guideline A.8 was used to determine the partition coefficient of the test item at 25 °C. The test item was partitioned between n-octanol and aqueous buffer solutions. The test item concentration in each phase after equilibration was determined by HPLC. The 95% confidence intervals for log Poware as follows:

 

log Pow:3.29 to 3.31 at pH 1

log Pow:0.96 to 0.98 at pH 4

log Pow:- 0.98 to - 0.96 at pH 7

log Pow:- 1.43 to - 1.41 at pH 9