4-(2-acryloyloxy-ethoxy) benzophenone

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

September 11, 2019 to September 18, 2019

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

no

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 OF TEST MATERIAL
- Source and lot/batch No.of test material: Lot 30029
- Purity: 91.2%
- Expiration date of the lot/batch: 8/8/2021

Key result

Water solubility:

12.7 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

16 667 mg/L

Incubation duration:

>= 5 - <= 7 d

Temp.:

22 °C

pH:

7

Remarks on result:

other: %RSD = 3.2%

Details on results:

The average water solubility of AEBP was 12.3 mg/L (RSD =2.7%) for day 5; 13.1 mg/L (RSD=1.8%) for day 6; and 12.6 mg/L (RSD= 1.7%) for day 7. No significant trend was observed from day 5 to day 7.
The interday RSD was 3.2%. The RSD for all measurents was 3.5% (N =26).
The method uncertainty at 95% confidence interval was 7.2%.

Table 1. Water solubility (mg/L) of MTDID 32918 at Ambient Temperature

Samples	Time point 1 (5 days)	Time point 2 (6 days)	Time point 3 (7 days)
Sample 1, Rep 1	12.6	12.9	13.0
Sample 1, Rep 2	> ULOQ^1	13.0	12.9
Sample 1, Rep 3	12.1	13.0	12.6
Sample 1 Average (RSD)	12.4 (4.0%)^2	13.0 (0.45%)	12.8 (1.6%)
Sample 2, Rep 1	11.9	13.1	12.5
Sample 2, Rep 2	11.9	12.9	12.5
Sample 2, Rep 3	11.9	12.9	12.2
Sample 2 Average (RSD)	11.9 (0%)	13.0 (0.89%)	12.4 (1.4%)
Sample 3, Rep 1	12.6	13.5	12.8
Sample 3, Rep 2	12.5	13.5	12.6
Sample 3, Rep 3	12.5	13.1	12.3
Sample 3 Average (RSD)	12.5 (0.46%)	13.4 (1.7%)	12.6 (2.0%)
Intra-day Average (mg/L)	12.3	13.1	12.6
Intra-day RSD%	2.7%	1.8%	1.7%
Overall Average (mg/L)				12.7
Overall RSD %				3.2%

 1) This result is above ULOQ (1000 ng/mL) after 40-time dilution and is not used for the calculation.

2) RPD value was calculated because two numbers were used.

Conclusions:

The water solubility of AEBP is 12.7 mg/L with RSD of 3.2% at ambient temperature.

Executive summary:

The water solubility of AEBP was determined according OECD Guideline 105 “Water Solubility”.

Triplicate test vessels containing AEBP in Milli-Q water were prepared for 4 sampling points (Day 5, 6, 7, and 8). Samples were incubated in an orbital shaker at approximately 30 °C and at a setting of 100 revolutions per minute (RPM). At the end of each time points, the vials were removed from the incubator, equilibrated at ambient temperature (22.0 ± 1 °C) out of direct light for > 24 hours. The samples were then centrifuged, and triplicate aliquots were removed from the aqueous phase of each test vessel and diluted 40-fold using acetonitrile. The samples from time points day 5, 6 and 7 were analyzed using LC/MS/MS.

The average water solubility of AEBP at time point day 5, 6, and 7 were 12.3 mg/L, 13.1 mg/L, and 12.6 mg/L, respectively. The overall average water solubility was 12.7 mg/L (RSD = 3.2%). Time point day 8 samples were not analyzed due to measured water solubility values kept consistent at each time points 5-7 days.

This is a guideline study. Therefore, it is considered reliable without restriction (Klimisch 1) and a key study.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

April 8 2015 to April 14 2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study with acceptable restrictions

Qualifier:

no guideline followed

Principles of method if other than guideline:

The water solubilityof AEBP in Milli-Q water was determined at a screening level. A saturated solution of AEBP was prepared in Milli-Q water and incubated for 5 days. The sample was then analyzed by LC/MS/MS.

GLP compliance:

no

Other quality assurance:

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

Type of method:

flask method

Key result

Water solubility:

14.8 mg/L

Conc. based on:

test mat.

Loading of aqueous phase:

417 mg/L

Incubation duration:

5 d

Temp.:

25 °C

Remarks on result:

other: pH not measured

Details on results:

The duplicated sample have water solubility value of 13.8 mg/L and 15.8 mg/L. The average (%RPD) solubility of AEBP is 14.8 mg/L (14%).

Conclusions:

AEBP has ameasued water solubility of 14.8 mg/L at 25 °C from a screening level study.

Executive summary:

A screening level water solubility study of AEBP was determined.

A single sample of AEBP was prepared in Milli-Q water at a saturated concentration of 417 mg/L. The sample was placed in an orbital shaker at a temperature of 25 °C, and shaken at 100 rpms for a period of 5 days. After the 5-day period, undissolved AEBP was still clearly visible. Duplicate analysis samples were prepared by a 2500-fold dilution with 50:50 acetonitrile:water and analyzed using LC/MS/MS. The duplicated sample have water solubility value of 13.8 mg/L and 15.8 mg/L. The average solubility of AEBP is 14.8 mg/L (% RPD = 14%).

This is a screening level study. Therefore, it is considered reliable with restriction (Klimisch 2) and a supporting study.

Description of key information

The water solubility of AEBP was 12.7 mg/L with RSD of 3.2% at ambient temperature.

Key value for chemical safety assessment

Water solubility:

12.7 mg/L

at the temperature of:

22 °C

Additional information

The water solubility of AEBP was determined according OECD Guideline 105 “Water Solubility”. Triplicate test vessels containing 0.02 g AEBP in 1.2 mL Milli-Q water were incubated for 4 time points (Day 5, 6, 7, and 8) in an orbital shaker at approximately 30 °C and at a setting of 100 revolutions per minute (RPM). At the end of each time points, the vials were removed from the incubator, equilibrated at ambient temperature (22.0 ± 1 °C) out of direct light for greater than 24 hours. The test substance was visible in excess on the bottom of the test vessel at each sampling time point. The samples were then centrifuged, and triplicate aliquots were removed from the aqueous phase of each test vessel and diluted with acetonitrile. The samples from time points day 5, 6 and 7 were analyzed using LC/MS/MS. The water solubility of AEBP was 12.7 mg/L (RSD = 3.2%) based on average measured concentration from day 5 to day 7. Samples reached equilibrium from day 5 to day 7, therefore, time point day 8 samples were not analyzed. This is a guideline study and is considered reliable without restriction (Klimisch 1) and a key study.

The water solubility of AEBP was evaluated in a screening experiment. A single sample of AEBP was prepared in Milli-Q water at a saturated concentration of 417 mg/L. The sample was incubated in an orbital shaker at 25 °C and at a setting of 100 RPM for 5 days. After the 5-day period, undissolved AEBP was still clearly visible. Duplicate analysis samples were prepared by dilution with 50:50 acetonitrile:water and analyzed using LC/MS/MS. The water solubility of AEBP was 14.8 mg/L (% RPD = 14%), based on average concentration of the duplicated samples. This is a screening level study. Therefore, it is considered reliable with acceptable restriction (Klimisch 2) and a supporting study.