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Solubility in organic solvents / fat solubility

Link to relevant study record(s)

Reference

Endpoint:

solubility in organic solvents / fat solubility

Remarks:

in n-octanol

Type of information:

experimental study

Adequacy of study:

key study

Study period:

09 Apr - 14 May 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

other: OECD 105

Qualifier:

according to guideline

Guideline:

other: EU Method A.6

GLP compliance:

no

Medium:

n-octanol

Solubility:

287.4 mg/L

Temp.:

20 °C

Test substance stable:

yes

Preliminary Test

The preliminary test at room temperature showed, that the octanol solubility of the test item was below 1.6 g/L. The observations of the preliminary test are summarized in Table 1.

Table1: Preliminary test for the octanol solubility

Amount of test item [g]	Total volume of added octanol [mL]	Stirring time [min]	Remark
0.20	5	over night	not dissolved
	25	40	not dissolved
	75	190	not dissolved
	125	over night	not dissolved

The solubility of the test item in octanol at room temperature was estimated to be < 1.6 g/L. With the estimated water solubility between 169.5 and 1,016.7 g/L of the preliminary test of study CSL-19-0535.04 and the solubility in octanol below 1.6 g/L, determined from this preliminary test, the partition coefficient is estimated to below -2. Due to this result, the flask method for the separate determination of the octanol solubility was performed.

Main Test (flask method)

For the main test three flasks were prepared with an amount of test item and octanol, and one flask only with octanol. After stirring and centrifugation the organic phases were measured by means of HPLC. The solution of each flask has been measured twice. The results of these measurements are shown in Table 2. The values represented in the table are rounded values. The calculation was carried out with the original not rounded values.

Table 2: Results of the flask method

Flask	1a	2a	3a	4a
measured value [mg/L]	253.8 / 253.8	297.2 / 298.3	283.8 / 283.6	0 / 0
octanol solubility [mg/L]	253.8 / 253.8	297.2 / 298.3	283.8 / 283.6	0 / 0
average octanol solubility [mg/L]	253.8	297.8	283.7	0
mean value of the octanol solubility [mg/L]	278.4			0
standard deviation [mg/L]	22.5			--
relative standard deviation [%]	8.1			--

To verify the accuracy of the analytical method fresh prepared standard solutions (prepared with the test item) were measured in between the samples of the flask method. The results of these measurements are shown inTable 3.

Table 3: Measurement of a standard solution

Standard solution (nominal value [mg/L])	Measured value [mg/L]	Repeatability [%]
Ü-1 (200.8)	201.51	100.4
	201.77	100.5
	203.44	101.3
	199.16	99.2
Ü-2 (262.2)	263.61	100.5
	266.28	101.6
	261.30	99.7
	263.78	100.6

The recovery rate of the measured standard solutions was in the range from 99.2 % to 101.6 %, which shows a good accuracy of the analytical method.

Description of key information

Solubility in n-octanol: 278.4 mg/L at 20 °C (OECD 105)

Key value for chemical safety assessment

At the temperature of:

20 °C

Solubility in organic solvents at 20°C:

278.4 mg/L