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Partition coefficient

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Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
This study was conducted between 12 December 2016 and 23 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.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017

Materials and methods

Test guidelineopen allclose all
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

Test material

Constituent 1
Chemical structure
Reference substance name:
1,1'-[isopropylidenebis(p-phenyleneoxy)]bis[3-[[2-[(2-aminoethyl)amino]ethyl]amino]-2-propanol
Cas Number:
108248-15-3
Molecular formula:
C29H50N6O4
IUPAC Name:
1,1'-[isopropylidenebis(p-phenyleneoxy)]bis[3-[[2-[(2-aminoethyl)amino]ethyl]amino]-2-propanol
Constituent 2
Chemical structure
Reference substance name:
3,3'-[iminobis(ethane-2,1-diylimino)]bis{1-[4-(2-{4-[3-({2-[(2-aminoethyl)amino]ethyl}amino)-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]propan-2-ol}
Molecular formula:
C54H87N9O8
IUPAC Name:
3,3'-[iminobis(ethane-2,1-diylimino)]bis{1-[4-(2-{4-[3-({2-[(2-aminoethyl)amino]ethyl}amino)-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]propan-2-ol}
Constituent 3
Chemical structure
Reference substance name:
3-[4-(2-{4-[3-({2-[(2-aminoethyl)amino]ethyl}amino)-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]propane-1,2-diol
Molecular formula:
C25H39N3O5
IUPAC Name:
3-[4-(2-{4-[3-({2-[(2-aminoethyl)amino]ethyl}amino)-2-hydroxypropoxy]phenyl}propan-2-yl)phenoxy]propane-1,2-diol
Constituent 4
Reference substance name:
Polymeric Adducts of 2,​2'-​[(1-​methylethylidene)​bis(4,​1-​phenyleneoxymethylen​e)​]​bis-oxirane and N1-​(2-​aminoethyl)​-1,​2-ethanediamine
IUPAC Name:
Polymeric Adducts of 2,​2'-​[(1-​methylethylidene)​bis(4,​1-​phenyleneoxymethylen​e)​]​bis-oxirane and N1-​(2-​aminoethyl)​-1,​2-ethanediamine
Constituent 5
Reference substance name:
Unknown components
IUPAC Name:
Unknown components
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 diethylenetriamine
Appearance/Physical state: Yellow/brown extremely viscous liquid
Batch: Ei3041
Purity: 100% UVCB
Expiry date: 01 May 2021
Storage conditions: Room temperature in the dark

The test item was heated to a maximum of 80 °C to enable sampling for testing.

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
0.704
Temp.:
23 °C
Remarks on result:
other: pH maintained constant at
Key result
Type:
Pow
Partition coefficient:
5.08
Temp.:
23 °C
Remarks on result:
other: pH maintained constant at
Details on results:
Preliminary Estimate
The Log10 Pow was calculated to be: -0.94 to 0.50 (3 main components)

Any other information on results incl. tables

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 peak area

Standard 34.7 mg/L

3.8346 x 106

Standard 34.2 mg/L

3.5907 x 106

Organic phase matrix blank

None detected

Sample 1

3.8227 x 106

Sample 2

3.8186 x 106

Sample 3

4.0842 x 106

Sample 4

4.0728 x 106

Sample 5

3.2971 x 106

Sample 6

3.4300 x 106

Stock solution A

4.3601 x 106

Stock solution B

4.1754 x 106

 

Aqueous Phase

Solution

Mean peak area

Standard 34.7 mg/L

3.0228 x 106

Standard 34.2 mg/L

3.0164 x 106

Aqueous phase matrix blank

None detected

Sample 1

2.9216 x 107

Sample 2

2.8668 x 107

Sample 3

3.4886 x 107

Sample 4

3.8208 x 107

Sample 5§

2.3642 x 106

Sample 6

2.5103 x 107

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

Sample number

Total weight (mg)*

Organic phase

Aqueous phase

% recovery

Analyzed concentration (mg/L)

Weight (mg)

Analyzed concentration (mg/L)

Weight (mg)

pH

1

178

3.55 x 103

160

667

30.0

11.6

106

2

158

3.54 x 103

142

654

26.2

11.7

106

3

238

3.79 x 103

228

796

23.9

11.6

106

4

190

3.78 x 103

181

872

20.9

11.6

106

5

87.1

3.06 x 103

67.3

53.9

2.37

11.6

80.0

6

71.3

3.18 x 103

57.3

573

20.6

11.7

109

pH of n-octanol saturated water:       11.7
Temperature:                                      23.0 ± 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

5.32

0.726

5.37

2

5.42

0.734

3

2:1

4.76

0.678

4.55

4

4.34

0.637

5§

1:2

56.7

1.75

5.56

6

5.56

0.745

Mean Pow :5.08                     log10Pow:0.704                     Powstandard deviation :0.514

*From analysis of the stock solution

From analysis of the respective phase

§Data from sample 5 considered to be an outlying result by the Thompson-Tau test, not used in final statistics.

Validation

The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 10 to 50mg/L for both organic and aqueous matrices. The results were satisfactory with a correlation coefficient (r) of ≥0.999 being obtained


Applicant's summary and conclusion

Conclusions:
The partition coefficient of the test item has been determined to be 5.08 at 23.0 ± 1.0 °C, log10 Pow 0.704.
Executive summary:

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

Partition Coefficient 5.08 at 23.0±1.0°C, log10Pow0.704, 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.