Reaction products of diethylenetriamine and 2,2'-[(1-methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

supporting 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

Key result

Type:

Pow

Partition coefficient:

1.97

Temp.:

24 °C

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 10^7
Standard 193 mg/L	1.2715 x 10^7
Organic phase matrix blank	None detected
Sample 1 A	1.8183 x 10^7
Sample 1 B	1.7941 x 10^7
Sample 2 A	1.6749 x 10^7
Sample 2 B	1.6942 x 10^7
Sample 3A	9.6739 x 10^6
Sample 3 B	9.2597 x 10^6
Sample 4 A	1.0867 x 10^7
Sample 4 B	1.1250 x 10^7
Sample 5 A	2.4929 x 10^7
Sample 5 B	2.4857 x 10^7
Sample 6 A	2.4131 x 10^7
Sample 6 B	2.4837 x 10^7

 

Aqueous Phase

Solution	Mean peakarea
Standard 213 mg/L	1.5714 x 10^7
Standard 193 mg/L	1.3437 x 10^7
Aqueous phase matrix blank	None detected
Sample 1 A	9.8034 x 10^6
Sample 1 B	1.0624 x 10^7
Sample 2 A	8.0682 x 10^6
Sample 2 B	8.2883 x 10^6
Sample 3A	6.2087 x 10^6
Sample 3 B	6.1073 x 10^6
Sample 4 A	5.3090 x 10^6
Sample 4 B	5.3467 x 10^6
Sample 5 A	1.3426 x 10^7
Sample 5 B	1.3666 x 10^7
Sample 6 A	1.4772 x 10^7
Sample 6 B	1.3810 x 10^7
Stock solution A	2.7582 x 10^7
Stock solution B	2.8056 x 10^7

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 10^3	97.5	1.43 x 10^3	51.3	11.7	107
2	171	2.53 x 10^3	111	1.14 x 10^3	50.2	11.7	94.5
3	85.4	1.42 x 10^3	62.5	8.59 x 10^2	18.9	11.7	95.3
4	69.8	1.66 x 10^3	59.7	7.43 x 10^2	13.4	11.6	105
5	171	3.73 x 10^3	82.1	1.89 x 10^3	83.2	11.7	96.8
6	140	3.67 x 10^3	66.1	1.99 x 10^3	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 P_ow :1.97                     log₁₀P_ow:0.292                     P_owstandard 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, log₁₀P_ow0.292,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.

Key value for chemical safety assessment

Log Kow (Log Pow):

1.97