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Solubility in organic solvents / fat solubility

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Reference
Endpoint:
solubility in organic solvents / fat solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
November 16 – December 11, 2017
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
comparable to guideline study with acceptable restrictions
Qualifier:
according to
Guideline:
other: OPPTS 830.7840, OECD TG 105, and EEC Test Method A6
Deviations:
yes
Remarks:
Insoluble portion determed by use of centrifuge, drying, and gravimetric analysis
Principles of method if other than guideline:
The solubility of the test substance in n-octanol was performed by the shake-flask method, according to OPPTS 830.7840, OECD TG 105, and EEC Test Method A6.
Once each day for three consecutive days, saturated solutions of the test substance in n-octanol were prepared. On Days 1 and 3, three solutions were prepared by weighing approximately 2 grams of test substance into separate vessels and 35 mL of n-octanol was added. The solutions were then vortexed for 120 minutes. On Day 2, five solutions were prepared using the above method.
After each preparation, the flasks were tightly stoppered, then placed into a water bath and agitated at a temperature of 30°C. The first set of prepared flasks was agitated for three days; the second set and third set flask were agitated two days and one day, respectively. The start times were staggered, so all flasks would be ready for gravimetric analysis on the same day. After this time, the flasks were removed from the water bath and re-equilibrated at the test temperature of 20°C for an additional 24 hours with occasional shaking. Two blank samples (octanol only) were prepared and tested using the above procedure. After the appropriate agitation and re-equilibration time periods, each centrifuge tube was spun at 3000 rpm for ~ 60 minutes. After centrifugation, the upper aqueous solution was filtered through a Gooch crucible containing glass fiber paper (previously dried at 100ºC for approximately 2 hours and pre-weighed) with the aid of a vacuum pump filtering device into another pre-weighed centrifuge tube. The crucible containing the filter paper was dried for 24 hours and the initial centrifuge tubes containing the pellets were dried for 48 hours at 100-105ºC to a consistent weight and then allowed to cool to room temperature. The weight of the residual test substance in each vessel (in centrifuge tube and on filter paper) was recorded after drying. The amount of test substance dissolving in n-octanol was determined by subtracting the concentration (g/L) of the non-soluble portion from the starting concentration (g/L).
GLP compliance:
yes
Specific details on test material used for the study:
Composition: Benzenesulfonic acid, 2,4,5-trichloro-, sodium salt – 100%
CAS# 53423-65-7
EC# 258-548-3
Physical Description: White powder
Stability: Test substance was expected to be stable for the duration of testing.
Expiration Date: December 31, 2018
Key result
Medium:
n-octanol
Solubility:
0 g/L
Temp.:
20 °C
Remarks on result:
other: Solubility reported as -1.08 g/L
Test substance stable:
yes

Wt. of Non-Soluble TS Retained in Tube

(g)

Wt. of Non-Soluble TS in Crucible

(g)

Non-Soluble Portion of Test Substance

Octanol Solubility

Tube #

Spl. Wt.

(g) (dried)

Empty Tube Wt.

(g)

Wt. of Tube + Non-Soluble TS After Drying

(g)

Wt. of Non-Soluble TS

(g)

Crucible #

Empty Crucible Wt.

(g)

Crucible + TS

(g)

Wt. of TS. in Crucible

g

g/L

g/L

SD

(%)

Avg.

(g/L)

g/1000 mL

1

2.0330

10.5860

12.6008

2.0148

1

30.2797

30.2800

0.0003

2.0151

991.2

999.10

1001.08

3.25

-1.08[1]

2

2.0979

10.4966

12.5940

2.0974

2

30.4448

30.4458

0.0010

2.0984

1000.2

3

2.4999

10.5566

13.0553

2.4987

3

31.4327

31.4487

0.0160

2.5147

1005.9

4

2.0625

10.5380

12.6002

2.0622

4

30.5756

30.5935

0.0179

2.0801

1008.5

1003.70

5

2.0302

10.5867

12.6160

2.0293

5

29.9701

29.982

0.0119

2.0412

1005.4

6

2.1157

10.4971

12.6120

2.1149

6

29.9054

29.9162

0.0108

2.1257

1004.7

7

2.0354

10.4621

12.4960

2.0339

7

30.4374

30.439

0.0016

2.0355

1000.0

8

2.0357

10.3321

12.3668

2.0347

8

30.2758

30.2765

0.0007

2.0354

999.9

9

2.1249

10.5145

12.6383

2.1238

9

31.2240

31.2261

0.0021

2.1259

1000.5

1000.43

10

2.0333

10.5523

12.5848

2.0325

10

30.4033

30.4051

0.0018

2.0343

1000.5

11

2.0378

10.5144

12.5514

2.0370

11

29.3395

29.341

0.0015

2.0385

1000.3

1The test substance is insoluble in octanol.

Conclusions:
The substance is insoluble in n-Octanol.
Executive summary:

In a GLP study according to the Shake Flask method procedures described for water solubility in OPPTS 830.7840, OECD TG 105, and EC Test Method A6, the solubility of the test substance in n-Octanol was determined to be -1.08 g/L and thus insoluble in n-Octanol.

Description of key information

The substance is insoluble in n-Octanol.

Key value for chemical safety assessment

Additional information