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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Version / remarks:
1981
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Purity: 99.9%
Batch No.: 4624
Emperical formula: C18H27ClO3
CAS No.: 28473-03-2
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
>= 3.828
Temp.:
20 °C
pH:
5
Type:
log Pow
Partition coefficient:
>= 3.777
Temp.:
20 °C
pH:
7
Type:
log Pow
Partition coefficient:
>= 3.819
Temp.:
20 °C
pH:
9

Test octanol: buffer systems were prepared at 21.5 ± 0.5 °C and analysed along with standard samples. The limit of detection for MCPP-P 2-EHE was determined to be 0.17 µg/mL. Since the aqueous buffer layers showed no detected compound peaks, the partition coefficient for the test item was calculated from the amount of MCPP-P 2-EHE found in buffer saturated octanol divided by the limit of detection. The mean nominal values for the partition coefficient (P) at pH 5.0, 7.0 and 9.0 were ≥6734, ≥5980 and ≥6597, respectively, log P = ≥3.828, ≥3.777 and ≥3.819, respectively. The values for the partition coefficient were calculated using the formula:

P = concentration in octanol layer / concentration in aqueous layer

Table 1: Octanol : buffer Partition Coefficient 1, pH 5.0

a)    Quantities

Sample no.

Theoretical Weight (µg)

Octanol layer

Buffer layer

Total Found (µg)

Recovery (Found / Theory) (%)

Volume (mL)

Conc. (µg)

Volume (mL)

Conc (µg)

1

4

3426

3

1121

1141

6

ND

ND

3363

3423

98.2

99.9

2

5

5710

5

1159

1154

5

ND

ND

5795

5770

101.5

101.1

3

6

6852

6

1142

1152

3

ND

ND

6852

6912

100.0

100.9

 

b)   Coefficient

Sample no.

Nominal Parition Coeff. (octanol / LoD)

Paired Mean Partition Coeff.

Total Mean Partition Coeff.

Log Total Mean Coefficient

1

4

>6594

>6712

>6653

>6734

>3.828

2

5

>6818

>6788

>6803

3

6

>6718

>6776

>6747

ND = Not detected

LoD = Limit of detection = 0.17 µg/mL

 

Table 2: Octanol : buffer Partition Coefficient 2, pH 7.0

a)    Quantities

Sample no.

Theoretical Weight (µg)

Octanol layer

Buffer layer

Total Found (µg)

Recovery (Found / Theory) (%)

Volume (mL)

Conc. (µg)

Volume (mL)

Conc (µg)

7

10

3066

3

1047

1028

6

ND

ND

3141

3084

102.4

100.6

8

11

5110

5

1033

1039

5

ND

ND

5165

5195

101.1

101.7

9

12

6132

6

988

965

3

ND

ND

5928

5790

96.7

94.4

 

b)   Coefficient

Sample no.

Nominal Parition Coeff. (octanol / LoD)

Paired Mean Partition Coeff.

Total Mean Partition Coeff.

Log Total Mean Coefficient

7

10

>6159

>6047

>6103

>5980

>3.777

8

11

>6076

>6112

>6094

9

12

>5812

>5676

>5744

ND = Not detected

LoD = Limit of detection = 0.17 µg/mL

 

Table 3: Octanol : buffer Partition Coefficient 3, pH 9.0

a)    Quantities

Sample no.

Theoretical Weight (µg)

Octanol layer

Buffer layer

Total Found (µg)

Recovery (Found / Theory) (%)

Volume (mL)

Conc. (µg)

Volume (mL)

Conc (µg)

13

16

3324

3

1125

1127

6

ND

ND

3375

3381

101.5

101.7

14

17

5540

5

1111

1124

5

ND

ND

5555

5620

100.3

101.4

15

18

6648

6

1121

1121

3

ND

ND

6726

6726

101.2

101.2

 

b)   Coefficient

Sample no.

Nominal Parition Coeff. (octanol / LoD)

Paired Mean Partition Coeff.

Total Mean Partition Coeff.

Log Total Mean Coefficient

13

16

>6618

>6629

>6624

>6597

>3.819

14

17

>6535

>6612

>6574

15

18

>6594

>6594

>6594

ND = Not detected

LoD = Limit of detection = 0.17 µg/mL

 

 

Conclusions:
The partition coefficient for the test substance in octanol : buffer at 20 °C was determined to be: ≥3.828 at pH 5.0, ≥3.777 at pH 7.0 and ≥3.819 at pH 9.0.
Executive summary:

A study was conducted in accordance with OECD TG 107 to determine the partition coefficient of the test substance using the flask method. A solution of the test substance was prepared in the saturated octanol and aquaeous buffer with pH 5.0 7.0 and 9.0. The partition coefficient was determined based on the measured concentrations of the test item in both layers - octanol and aqueous. The partition coefficient log Pow of the test item was determined to be log Pow 3.828 at pH 5.0, 3.777 at pH 7.0 and 3.819 at pH 9.0. The determination was performed at 20 °C.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
supporting study
Study period:
from 1999-06-25 to 2000-03-24
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Purity: 99.8 %
Key result
Type:
log Pow
Partition coefficient:
2.19
Temp.:
20 °C
pH:
4
Type:
Pow
Partition coefficient:
156
Temp.:
20 °C
pH:
4
Key result
Type:
log Pow
Partition coefficient:
-0.19
Temp.:
20 °C
pH:
7
Type:
Pow
Partition coefficient:
0.64
Temp.:
20 °C
pH:
7
Key result
Type:
log Pow
Partition coefficient:
-0.64
Temp.:
20 °C
pH:
10
Type:
Pow
Partition coefficient:
0.23
Temp.:
20 °C
pH:
10
Conclusions:
The partition coefficient of MCPP-P acid was found to be 156 (log10 Pow = 2.19) in pH 4 buffer solution, 0.64 (log10 Pow = -0.19) in pH 7 buffer solution, and 0.23 (log10 Pow = -0.64) in pH 10 buffer solution.

Description of key information

The partition coefficient for the test substance in octanol : buffer at 20 °C was determined to be: ≥ 3.828 at pH 5.0, ≥ 3.777 at pH 7.0 and ≥ 3.819 at pH 9.0.

 

The partition coefficient of MCPP-P acid was found to be 156 (log Pow = 2.19) in pH 4 buffer solution, 0.64 (log Pow = -0.19) in pH 7 buffer solution, and 0.23 (log Pow = -0.64) in pH 10 buffer solution. pH 7 is the environmentally relevant pH, therefore, the respective log Kow of -0.19 will be used for further PBT and risk assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):
-0.19
at the temperature of:
20 °C

Additional information

A study was conducted in accordance with OECD TG 107 to determine the partition coefficient of the test substance using the flask method [MCPP-P Task Force, 1992]. A solution of the test substance was prepared in the saturated octanol and aqueous buffer with pH 5.0 7.0 and 9.0. The partition coefficient was determined based on the measured concentrations of the test item in both layers - octanol and aqueous. The partition coefficient log Pow of the test item was determined to be log Pow ≥3.828 at pH 5.0, ≥3.777 at pH 7.0 and ≥3.819 at pH 9.0. The determination was performed at 20 °C.

 

For MCPP-P acid the log Kow values were determined to be are 2.19, -0.19 and -0.64 at pH 4, 7 and 10 at 20 °C, respectively. The log Kow values for the main hydrolysis product MCPP-P acid would be used for further risk and PBT assessment.