LUMIPOD

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From June 02, 2022 to July 19, 2022

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

yes

Remarks:

According to the OECD 105 guideline adapted with the OECD 123 guideline using the slow stirring method

GLP compliance:

yes (incl. QA statement)

Type of method:

other: slow stirring method

Key result

Water solubility:

>= 6.8 - <= 162 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

>= 4.69 - <= 5.47

Water solubility:

162 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

>= 4.69 - <= 5.47

Remarks on result:

other: Compound No. 2

Water solubility:

158 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

>= 4.69 - <= 5.47

Remarks on result:

other: Compound No. 3

Water solubility:

10.1 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

>= 4.69 - <= 5.47

Remarks on result:

other: Compound No. 4

Water solubility:

162 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

>= 4.69 - <= 5.47

Remarks on result:

other: Compound No. 5

Water solubility:

6.8 mg/L

Conc. based on:

test mat.

Temp.:

20 °C

pH:

>= 4.69 - <= 5.47

Remarks on result:

other: Compound No. 7

Compound 2 – RT 25.6 minutes

	Assay 24 hours + 1 hour	Assay 24 hours + 2 hours	Assay 24 hours + 3 hours	Assay 24 hours + 4 hours	Assay 24 hours + 5 hours	Assay 24 hours + 6 hours	Mean (mg/L)	SD (mg/L)
Results Vessel No.01	148	162	172	174	153	142	159	13.0
Results Vessel No.02	168	173	173	169	150	152	164	10.4
Water solubility (mg/L)	162 mg/L

 

Compound 3 RT 25.8 minutes

	Assay 24 hours + 1 hour	Assay 24 hours + 2 hours	Assay 24 hours + 3 hours	Assay 24 hours + 4 hours	Assay 24 hours + 5 hours	Assay 24 hours + 6 hours	Mean (mg/L)	SD (mg/L)
Results Vessel No.01	145	161	170	166	147	138	155	12.9
Results Vessel No.02	165	172	169	163	147	145	160	11.4
Water solubility (mg/L)	158 mg/L

Compound 4 - RT 32.8 minutes

	Assay 24 hours + 1 hour	Assay 24 hours + 2 hours	Assay 24 hours + 3 hours	Assay 24 hours + 4 hours	Assay 24 hours + 5 hours	Assay 24 hours + 6 hours	Mean (mg/L)	SD (mg/L)
Results Vessel No.01	11.1	7.3	10.3	11.8	10.8	8.8	10.0	1.7
Results Vessel No.02	10.8	9.3	10.0	10.2	10.4	10.5	10.2	0.5
Water solubility (mg/L)	10.1

Compound 5 - RT 33.6 minutes

	Assay 24 hours + 1 hour	Assay 24 hours + 2 hours	Assay 24 hours + 3 hours	Assay 24 hours + 4 hours	Assay 24 hours + 5 hours	Assay 24 hours + 6 hours	Mean (mg/L)	SD (mg/L)
Results Vessel No.01	136	160	177	153	162	152	157	13.5
Results Vessel No.02	171	167	167	177	151	167	167	8.6
Water solubility (mg/L)	162

Compound 7- RT 39.6 minutes

	Assay 24 hours + 1 hour	Assay 24 hours + 2 hours	Assay 24 hours + 3 hours	Assay 24 hours + 4 hours	Assay 24 hours + 5 hours	Assay 24 hours + 6 hours	Mean (mg/L)	SD (mg/L)
Results Vessel No.01	9.5	6.7	6.0	7.1	6.4	4.5	6.7	1.6
Results Vessel No.02	11.1	7.5	6.1	6.0	5.1	5.4	6.9	2.2
Water solubility (mg/L)	6.8

 

Conclusions:

In conclusion, the water solubility of the test item “L-Leucine, reaction products with 1,4:3,6-dianhydro-D-glucitol, iso-Pr alc. and octanoyl chloride” was determined to be comprised between 6.8 mg/L and 162 mg/L.

Executive summary:

The aim of this study was to determine experimentally the water solubility on the test item ” “L-Leucine, reaction products with 1,4:3,6-dianhydro-D-glucitol, iso-Pr alc. and octanoyl chloride” “ according to the OECD 105 guideline adapted with the OECD 123 guideline using the slow stirring method. 

 

The study was carried out in accordance with the study plan No.21/1139F/a dated May 24, 2022.

There were three deviations and no amendment during this study.

 

The results of this study are summarized below:

 

Two independent experiments and blank vessel were carried out. Concentration of the test item was regularly measured by GC/FID (Gas chromatography with Flame Ionization Detector).

 

The table below presents the water solubility of compounds selected and representative of the test item:

Identification of compounds	Solubility in water (mg/L)
Compound No.2	162
Compound No.3	158
Compound No.4	10.1
Compound No.5	162
Compound No.7	6.8

In conclusion, the water solubility of the test item “L-Leucine, reaction products with 1,4:3,6-dianhydro-D-glucitol, iso-Pr alc. and octanoyl chloride” was determined to be comprised between 6.8 mg/L and 162 mg/L.

Description of key information

The water solubility of the test item “L-Leucine, reaction products with 1,4:3,6-dianhydro-D-glucitol, iso-Pr alc. and octanoyl chloride” was determined to be comprised between 6.8 mg/L and 162 mg/L at 20°C.

However, taking into account on the complexity of the structure of the UVCBs registered substance, in OECD 105 test, Isosorbide and octanoic acid have not been analytically monitored. But solubility data are available for these two compounds:

- Isosorbide: water solubility is equal to 4.97 mol/L in the EPA CompTox databased, this value is a predictive value by OPERA software (substance inside the global applicability domain, see attached documents). The molecular weight of isosorbide is 146.1412 g/mol, the water solubility in g/L is then equal to: 4.97 x 146.1412 = 726,32 g/L

- Ocyanoic acid: water solubility is equal to 5.26e-3 mol/L in the EPA CompTox databased, this value is a predictive value by OPERA software (substance inside the global applicability domain, see attached documents). The molecular weight of octanoic acid is 144.2114 g/mol, the water solubility in g/L is then equal to: 5.25e-3 x 144.2114 = 0.758 g/L

These data are also considered in the water solubility range of the registered substance, the range is then comprised between 6.8 mg/L and 726.32 g/L.