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Physical & Chemical properties

Partition coefficient

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Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
This study was conducted between 20 February 2017 and 21 June 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: The study is considered to be a reliability 1 as it has been conducted according to OECD TG 117 and in compliance with GLP.
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
13 April 2004
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient - HPLC Method)
Version / remarks:
EC No. 440/2008 of 30 May 2008
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Identification : 4,4'-Isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane, reaction products with triethylenetetramine
Appearance/Physical state: Pale yellow paste
Batch : #01725
Purity : 100% UVCB
Expiry date : 01 September 2021
Storage conditions*: Room temperature in the dark

* Test item was held at room temperature in the dark, heated to approximately 60 °C for subsampling, as per Sponsor’s communications.
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
0.292
pH:
ca. 12
Remarks on result:
other: Temperature was in the range of 20 to 25 degrees C and kept constant.
Key result
Type:
Pow
Partition coefficient:
1.97
Temp.:
24 °C
pH:
ca. 12
Details on results:
Preliminary Estimate
The Log10 Pow was calculated to be: -0.02 to -1.97 (major 3 components)

Definitive Test

The mean peak areas obtained for the standard, stock and sample solutions are shown in the following two tables:

        Organic Phase

Solution

Mean peakarea

Standard 213 mg/L

1.4375 x 107

Standard 193 mg/L

1.2715 x 107

Organic phase matrix blank

None detected

Sample 1 A

1.8183 x 107

Sample 1 B

1.7941 x 107

Sample 2 A

1.6749 x 107

Sample 2 B

1.6942 x 107

Sample 3A

9.6739 x 106

Sample 3 B

9.2597 x 106

Sample 4 A

1.0867 x 107

Sample 4 B

1.1250 x 107

Sample 5 A

2.4929 x 107

Sample 5 B

2.4857 x 107

Sample 6 A

2.4131 x 107

Sample 6 B

2.4837 x 107

 

Aqueous Phase

Solution

Mean peakarea

Standard 213 mg/L

1.5714 x 107

Standard 193 mg/L

1.3437 x 107

Aqueous phase matrix blank

None detected

Sample 1 A

9.8034 x 106

Sample 1 B

1.0624 x 107

Sample 2 A

8.0682 x 106

Sample 2 B

8.2883 x 106

Sample 3A

6.2087 x 106

Sample 3 B

6.1073 x 106

Sample 4 A

5.3090 x 106

Sample 4 B

5.3467 x 106

Sample 5 A

1.3426 x 107

Sample 5 B

1.3666 x 107

Sample 6 A

1.4772 x 107

Sample 6 B

1.3810 x 107

Stock solution A

2.7582 x 107

Stock solution B

2.8056 x 107

The total weights (mg) and analyzed concentration (mg/L) of the respective phases are shown in the following table:

Sample number

Average
total weight (mg)*

Organic phase

Aqueous phase

% recovery

Mean analyzed concentration (mg/L)

Mean weight (mg)†

Mean analyzed concentration (mg/L)

Mean weight (mg)†

pH

1

140

2.71 x 103

97.5

1.43 x 103

51.3

11.7

107

2

171

2.53 x 103

111

1.14 x 103

50.2

11.7

94.5

3

85.4

1.42 x 103

62.5

8.59 x 102

18.9

11.7

95.3

4

69.8

1.66 x 103

59.7

7.43 x 102

13.4

11.6

105

5

171

3.73 x 103

82.1

1.89 x 103

83.2

11.7

96.8

6

140

3.67 x 103

66.1

1.99 x 103

71.8

11.7

98.7

pH of n-octanol saturated water:       12.0
pH of stock solution:                          11.7
Temperature:                                      24.0 ± 1.0°C

The partition coefficient determined for each sample is shown in the following table:

Sample number

Organic/aqueous volume ratio

Partition coefficient

Log10Pow

Mean partition coefficient

1

1:1

1.90

0.279

2.06

2

2.21

0.345

3

2:1

1.65

0.218

1.94

4

2.23

0.349

5

1:2

1.97

0.295

1.91

6

1.84

0.265

Mean Pow :1.97                     log10Pow:0.292                     Powstandard deviation :0.223

1.1.2            Validation

The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of50to500mg/Lfor both aqueous and organic matrices. The results were satisfactory with a correlation coefficient (r) of≥0.998being obtained.


*From analysis of the stock solution

†From analysis of the respective phase

Conclusions:
The partition coefficient of the test item has been determined to be 1.97 at 24.0 ± 1.0 °C, log10 Pow 0.292.
Executive summary:

The general physico-chemical properties of 4,4'-Isopropylidenediphenol, oligomeric reaction products with 1-chloro-2,3-epoxypropane, reaction products with triethylenetetramine have been determined.

Partition Coefficient 1.97 at 24.0±1.0°C, log10Pow0.292,using the shake-flask method, designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
0.292
at the temperature of:
24 °C

Additional information