Reactionmass of octan-2-yl prop-2-enoate and octan-3-yl prop-2-enoate and octan-4-yl prop-2-enoate

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

November 28, 2018 to December 11, 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Deviations:

yes

Remarks:

OPPTS 830.7840 is recommended for the water solubility determination of pure substances. MTDID 44428 is a mixture of isomers.

GLP compliance:

yes (incl. QA statement)

Other quality assurance:

ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)

Type of method:

flask method

Specific details on test material used for the study:

-Source and lot/batch No.of test material: 41-4205-7138-6 (R-57318), CPDC Load ID S352546
- Expiration date of the lot/batch: May 01, 2020
- Purity test date: May 01, 2018

Key result

Water solubility:

4.98 mg/L

Conc. based on:

other: 2-octyl acrylate isomer

Incubation duration:

8 d

Temp.:

24.2 °C

pH:

4.5

Remarks on result:

other: Unit reported as µg/mL

Key result

Water solubility:

5.24 mg/L

Conc. based on:

other: 3-octyl acrylate isomer

Incubation duration:

8 d

Temp.:

24.2 °C

pH:

4.5

Remarks on result:

other: Unite reported as µg/mL

Key result

Water solubility:

4.35 mg/L

Conc. based on:

other: 4-octyl acrylate isomer

Incubation duration:

8 d

Temp.:

24.2 °C

pH:

4.5

Remarks on result:

other: Unit reported as µg/mL

Details on results:

MTDID 44428 is a mixture of octyl acrylate isomers, the water solubility was determined for the 2-octyl acrylate isomer, 3-octyl acrylate isomer, and 4-octyl acrylate isomer. For 2-octyl acrylate isomer, the average measured water solubilities are 4.11 mg/L (RSD% = 19%), 5.56 mg/L (RSD% = 22%) and 5.26 mg/L (RSD = 9.7%) for Time Point 1, Time Point 2, Time Point 3, respectively. For 3-octyl acrylate isomer, the average measured water solubilities are 4.46 mg/L (RSD% = 16%), 5.72 mg/L (RSD% = 20%) and 5.55 mg/L (RSD = 9.4%) for Time Point 1, Time Point 2, Time Point 3, respectively. For 4-octyl acrylate isomer, the average measured water solubilities are 3.92 mg/L (RSD% = 15%), 4.59 mg/L (RSD% = 19%) and 4.53 mg/L (RSD = 9.3%) for Time Point 1, Time Point 2, Time Point 3, respectively.
The inter-day average measured water solubility of the 2-octyl acrylate isomer is 4.98 mg/L (RSD=21%, n=27), the average water solubility of the 3-octyl acrylate isomer is 5.24 mg/L (RSD=19%, n=27), and the average water solubility of the 4-octyl acrylate isomer is 4.35 mg/L (RSD=16%, n=27) at 24.2°C.

Table 1. Summary of Measured Water Solubility of MTDID 44428 isomers

Analytes	Time point	average concentration (µg/mL)	% RSD	N
2-Octyl acrylate	1	4.11	19	9
	2	5.56	22	9
	3	5.26	9.7	9
Inter‐day Average		4.98	21	27
3-Octyl acrylate	1	4.46	16	9
	2	5.72	20	9
	3	5.55	9.4	9
Inter‐day Average		5.24	19	27
4-Octyl acrylate	1	3.92	15	9
	2	4.59	19	9
	3	4.53	9.3	9
Inter‐day Average		4.35	16	27

 

Conclusions:

MTDID 44428 is a mixture of octyl acrylate isomers, the water solubility was determined for the 2-octyl acrylate isomer, 3-octyl acrylate isomer, and 4-octyl acrylate isomer. Under the conditions of this study, the average measured water solubility of the 2-octyl acrylate isomer is 4.98 mg/L (RSD=21%), the average water solubility of the 3-octyl acrylate isomer is 5.24 mg/L (RSD=19%), and the average water solubility of the 4-octyl acrylate isomer is 4.35 mg/L (RSD=16%) at 24.2°C.

Executive summary:

The water solubility of MTDID 44428 was determined using OPPTS 830.7840 “Water Solubility: Column Elution Method; Shake Flask Method”.

Triplicate test vials were prepared by injecting 200 μl of MTDID 44428 into the test vials pre-filled with 30 mL Milli-Q reagent water. The vials were incubated horizontally at approximately 30°C with a shaker setting of 100 revolutions per minute (RPM) for 3 time points (2, 6, and 8 incubation days). At the end of each time point, vials were centrifuged for approximately 30 minutes at a setting of 1000 rpm, then carefully inverted and placed at room temperature for at least 24 hours to equilibrate to ambient temperature of 23.5 to 24.8 °C.

Triplicate aliquots were removed from each vial and transferred to a separate polypropylene centrifuge tube. The centrifuge tube was vortex mixed, and 2.5 mL of methylene chloride was added to each centrifuge tube. The tube was capped, vortex mixed, sonicated for approximately 30 minutes, vortex mixed again and set aside to allow the layers to settle. After settling, 1.0 mL of the methylene chloride
layer was added to an autovial which had 20 µL of an internal standard solution added previously. All samples were analyzed using gas chromatography/mass spectrometry (GC/MS).

MTDID 44428 is a mixture of octyl acrylate isomers, the water solubility was determined for the 2-octyl acrylate isomer, 3-octyl acrylate isomer, and 4-octyl acrylate isomer. Under the conditions of this study, the average measured water solubility of the 2-octyl acrylate isomer is 4.98 mg/L (RSD=21%), the average water solubility of the 3-octyl acrylate isomer is 5.24 mg/L(RSD=19%), and the average water solubility of the 4-octyl acrylate isomer is 4.35 mg/L (RSD=16%) at 24.2°C.

This is a guideline study conducted under GLP. OPPTS 830.7840 is recommended for the water solubility determination of pure substances. Since MTDID 44428 is a mixture, it is not known what effect, if any, the different isomeric components will have on each individual isomer’s measured water solubility. Therefore, it is considered reliable with restriction and a key study.

Description of key information

MTDID 44428 is a mixture of octyl acrylate isomers, the water solubility was determined for the 2-octyl acrylate isomer, 3-octyl acrylate isomer, and 4-octyl acrylate isomer. Under the conditions of this study, the average measured water solubility of the 2-octyl acrylate isomer is 4.98 mg/L (RSD=21%), the average water solubility of the 3-octyl acrylate isomer is 5.24 mg/L (RSD=19%), and the average water solubility of the 4-octyl acrylate isomer is 4.35 mg/L (RSD=16%) at 24.2°C.

Key value for chemical safety assessment

Water solubility:

14.6 mg/L

at the temperature of:

24.2 °C

Additional information

The water solubility of MTDID 44428 was determined using OPPTS 830.7840 “Water Solubility: Column Elution Method; Shake Flask Method”.

Triplicate test vials were prepared and incubated at approximately 30°C for 3 time points (2, 6, and 8 incubation days). At the end of each time point, vials were centrifuged and placed at room temperature for at least 24 hours to equilibrate to ambient temperature. Triplicate aliquots were removed from each vial and transferred to a separate polypropylene centrifuge tube. The samples were extracted with methylene chloride and was vortex and sonicate mixed. The methylene chloride layer of each sample was added to a solution containing internal standard and analyzed using gas chromatography/mass spectrometry (GC/MS).  

MTDID 44428 is a mixture of octyl acrylate isomers, the water solubility was determined for the 2- octyl acrylate isomer, 3-octyl acrylate isomer, and 4-octyl acrylate isomer. Under the conditions of this study, the average measured water solubility of the 2-octyl acrylate isomer is 4.98 mg/L (RSD=21%), the average water solubility of the 3-octyl acrylate isomer is 5.24 mg/L(RSD=19%), and the average water solubility of the 4-octyl acrylate isomer is 4.35 mg/L (RSD=16%) at 24.2°C.

This is a guideline study conducted under GLP. OPPTS 830.7840 is recommended for the water solubility determination of pure substances. Since MTDID 44428 is a mixture, it is not known what effect, if any, the different isomeric components will have on each individual isomer’s measured water solubility. Therefore, it is considered reliable with restriction and a key study.