Diallylamine

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Experimental Starting Date: 24 July 2015 Experimental Completion Date: 29 September 2015

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Key result

Type:

Pow

Partition coefficient:

0.226

Temp.:

23 °C

pH:

7

Remarks on result:

other: The partition coefficient of the test item at pH 7 has been determined to be 0.226 and a log10 Pow of -0.653 at 23.0 ± 0.5 °C.

Key result

Type:

log Pow

Partition coefficient:

-0.653

Temp.:

23 °C

pH:

7

Remarks on result:

other: The partition coefficient of the test item at pH 7 has been determined to be 0.226 and a log10 Pow of -0.653 at 23.0 ± 0.5 °C.

Results

Please see Attachment 1 of this Summary for the Typical Chromatography.

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

 

Table 3.13 – Organic Phase

 

Solution	Mean Peak Area
Standard 63.1 mg/L	3.1828 x 10^4
Standard 52.6 mg/L	2.6200 x 10^4
Organic phase matrix blank	none detected
Sample 1	8.5135 x 10^3
Sample 2	8.2355 x 10^3
Sample 3	1.9837 x 10^4
Sample 4	2.0774 x 10^4
Sample 5	3.5068 x 10^4
Sample 6	3.1786 x 10^4
Stock solution A	2.1689 x 10^4
Stock solution B	2.3972 x 10^4

 

Table 3.14 – Aqueous Phase

 

Solution	Mean Peak Area
Standard 126 mg/L	6.3078 x 10^4
Standard 105 mg/L	5.4426 x 10^4
Aqueous phase matrix blank	none detected
Sample 1	1.6731 x 10^4
Sample 2	2.0093 x 10^4
Sample 3	2.9632 x 10^4
Sample 4	3.1075 x 10^4
Sample 5	7.1262 x 10^4
Sample 6	5.3558 x 10^4

 

 

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

 

Table 3.15

 

Sample Number	Total Weight (mg)*	Organic Phase		Aqueous Phase			% Recovery
		Analyzed Concentration (mg/L)	Weight (mg)†	Analyzed Concentration (mg/L)	Weight (mg)†	pH
1	50.1	67.9	3.74	329	36.2	7.0	79.7
2	50.1	65.7	3.61	395	43.4	7.0	94.0
3	82.0	158	14.2	582	52.4	7.1	81.3
4	82.0	166	14.9	611	55.0	7.1	85.3
5	87.4	280	26.9	1.40 x 10^3	67.3	7.2	108
6	87.4	254	24.3	1.05 x 10^3	50.5	7.2	85.7

 

pH of the (buffered) n-octanol saturated water:       7.0
Temperature:                                                           23.0 ± 0.5 °C

 

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

 

Table 3.16

 

Sample Number	Organic/Aqueous Volume Ratio	Partition Coefficient	Log10Pow	Mean Partition Coefficient
1	1:2	0.207	-0.685	0.186
2		0.166	-0.779
3	1:1	0.272	-0.566	0.272
4		0.271	-0.567
5	2:1	0.200	-0.700	0.220
6		0.241	-0.619

 

Mean P_ow: 0.226                     log₁₀P_ow: -0.653                     P_owstandard deviation: 0.042

 

* From analysis of the stock solution

† From analysis of the respective phase

Validation

Organic phase: The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 10 to 100 mg/L. The results were satisfactory with a correlation coefficient (r) of 0.998 being obtained.

 

Aqueous phase: The linearity of the detector response with respect to concentration was assessed over the nominal concentration range of 20 to 200 mg/L. The results were satisfactory with a correlation coefficient (r) of 0.999 being obtained.

Conclusions:

Please see the Executive Summary Section below for the Conclusion.

Executive summary:

The determination was carried out using the shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995.

 

The test system consisted of an aqueous and an n-octanol phase in the same vessel. A defined amount of test item was added (pre-dissolved in the appropriate phase). Partition of the test item between both phases was achieved by repeated inversion of the mixture. The temperature was in the range of 20 to 25 °C and kept constant (± 1 °C).

Conclusion

The partition coefficient of the test item at pH 7 has been determined to be 0.226 and a log₁₀ P_owof -0.653 at 23.0 ± 0.5 °C. The test item was tested in its ionized form.

Description of key information

The partition coefficient of the test item at pH 7 has been determined to be 0.226 and a log₁₀ P_ow of -0.653 at 23°C. The test item was tested in its ionized form and will be essentially ionized throughout the environmentally relevant pH range (5.5 to 7.5).

An estimated log Kow (log Pow) of 1.11 has been determiend for the test item in its unionized form.

Key value for chemical safety assessment

Log Kow (Log Pow):

-0.653

at the temperature of:

23 °C