[No public or meaningful name is available]

Surface tension

Administrative data

Endpoint:

surface tension

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because water solubility is below 1 mg/L at 20°C

Cross-reference

Reason / purpose for cross-reference:

read-across: supporting information

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

February 24, 2020 to March 27, 2020

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)

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 number of test material: LOT# 6252020
- Expiration date of the lot/batch: 9/30/2021
- Purity test date:10/21/2019

Key result

Water solubility:

138 µg/L

Conc. based on:

other:

Remarks:

For isomer ER1GP-IEM

Loading of aqueous phase:

568.8 mg/L

Incubation duration:

>= 23 - <= 32 d

Temp.:

22.4 °C

pH:

7

Remarks on result:

other:

Remarks:

RSD = 1.3%

Key result

Water solubility:

7.95 µg/L

Conc. based on:

other:

Remarks:

For isomer ER2GP-IEM

Loading of aqueous phase:

1 308.4 mg/L

Incubation duration:

>= 23 - <= 32 d

Temp.:

22.4 °C

pH:

7

Remarks on result:

other:

Remarks:

RSD = 12%

Key result

Water solubility:

< 4.23 µg/L

Conc. based on:

other:

Remarks:

For isomer ER3GP-IEM

Loading of aqueous phase:

1 196.4 mg/L

Incubation duration:

>= 23 - <= 32 d

Temp.:

22.4 °C

pH:

7

Remarks on result:

other:

Remarks:

average water solubility of 1.33 µg/L with RSD = 42%. The upper bound water solubility was calculated using overall average + SD×k-factor (95% confidence interval) of all the samples. The upper bound water solubility was reported due to the large method uncertainty of ±220%.

Key result

Water solubility:

< 1.87 µg/L

Conc. based on:

other:

Remarks:

For Isomer ER4GP-IEM

Loading of aqueous phase:

623.6 mg/L

Incubation duration:

>= 23 - <= 32 d

Temp.:

22.4 °C

pH:

7

Remarks on result:

other:

Remarks:

average measured water solubility of 0.583 µg/L with RSD = 31%. The upper bound water solubility was calculated using overall average + SD×k-factor (95% confidence interval) of all the samples. The upper bound water solubility was reported due to the large method uncertainty of ± 210%.

Details on results:

ERGP-IEM is a UVCB substance with four main isomeric mixtures. The water solubility was determined for ER1GP-IEM, ER2GP-IEM, ER3GP-IEM and ER4GP-IEM at incubation time 23, 28 and 32 days (Time point 1, 2, and 3).

For ER1GP-IEM, the average measured water solubilities were 139 µg/L (RSD% = 5.3%), 136 µg/L (RSD% = 2.4%), and 139 µg/L (RSD% = 1.0%) for Time Points 1, 2, and 3, respectively. All the intra-vial, intra-day, and inter-day ER1GP-IEM RSD results met the acceptance criteria of RSD <15%. The inter-day average measured water solubility of the ER1GP-IEM was 138 µg/L (RSD=1.3%, n=27).

For ER2GP-IEM, the average measured water solubilities were 7.08 µg/L (RSD% = 11%), 9.3 µg/L (RSD% = 31%), and 7.73 µg/L (RSD% = 15%) for Time Points 1, 2, and 3, respectively. The intra-vial, intra-day, and inter-day ER2GP-IEM RSD results were <15%, except for one intra-vial ER2GP-IEM result for day 32 with RSDs of 16%, and one intra-day ER2GP result for day 28 with RSDs of 31%. The inter-day average water solubility of the ER2GP-IEM was 7.95 µg/L (RSD=12%, n=27).

For ER3GP-IEM, the average measured water solubilities were 0.905 µg/L (RSD% = 72%), 1.95 µg/L (RSD% = 110%), and 1.12 µg/L (RSD% = 63%) for Time Points 1, 2, and 3, respectively. The inter-day average water solubility of the ER3GP-IEM was 1.33 µg/L (RSD=42%, n=27). However, the intra-vial, intra-day, and inter-day ER3GP-IEM RSD results did not meet the acceptance criteria of RSDs <15% with the range of 20%-110%, except for one intra-vial result on day 23. The water solubility of ER3GP-IEM is reported as upper bound water solubility due to large method uncertainty. The upper bound water solubility was calculated using overall average + SD×k-factor (95% confidence interval). The upper bound water solubility for ER3GP-IEM is <4.23 µg/L.

For ER4GP-IEM, the average measured water solubilities were 0.445 µg/L (RSD% = 74%), 0.788 µg/L (RSD% = 110%), and 0.516 µg/L (RSD% = 70%) for Time Points 1, 2, and 3, respectively. The inter-day average water solubility of the ER4GP-IEM was 0.583 µg/L (RSD=31%, n=27). However, the intra-vial, intra-day, and inter-day ER4GP RSD results did not meet the acceptance criteria of RSDs <15% with the range of 21%-160%, except for one intra-vial result on day 23. The water solubility of ER4GP-IEM is reported as upper bound water solubility due to large method uncertainty. The upper bound water solubility was calculated using overall average + SD×k-factor (95% confidence interval). The upper bound water solubility for ER4GP-IEM is < 1.87 µg/L.

The study discussed that the high RSDs of ER3GP-IEM and ER4GP-IEM may be due to the ERGP-IEM minor components (mass ratio < 10%), the test method unsuitability for complex mixtures at low water solubility concentrations. Although the variance in the ER3GP-IEM and ER4GP-IEM results fail to meet the acceptance criteria, the impact on the study data at these low concentrations is expected to have little impact on the solubility data of these constituents.

Table 1. Water solubility results of ERGP-IEM components

		Solubility Conc. (µg/L)^*	Solubility Conc. (µg/L)^*	Solubility Conc. (µg/L)^*	Solubility Conc. (µg/L)
Components	Sample	Time Point 1 (23 Day)	Time Point 2 (28 Days)	Time Point 3 (32 Days)	Inter-day
ER1GP-IEM	1	144 (9.0)	137 (9.9)	140 (3.7)
	2	141 (2.6)	139 (3.6)	139 (11)
	3	130 (9.7)	133 (3.4)	138 (6.1)
	Intra-day Avg	139	136	139
	Intra-day RSD	5.3	2.4	1.0
Inter-day Avg					138
Inter-day RSD					1.3
ER2GP-IEM	1	6.83 (7.6)	12.2 (15)	8.20 (8.1)
	2	7.95 (9.6)	7.68 (7.0)	8.61 (16)**
	3	6.46 (3.8)	7.17 (7.5)	6.37 (8.0)
	Intra-day Avg	7.08	9.03	7.73
	Intra-day RSD	11	31^**	15
Inter-day Avg					7.95
Inter-day RSD					12
ER3GP-IEM	1	0.700 (1.3)	4.36 (54)**	1.58 (40)**
	2	1.63 (35)**	0.944 (20)**	1.48 (61)**
	3	0.385 (87)**	0.551 (23)**	0.313 (24)**
	Intra-day Avg	0.905	1.95	1.12
	Intra-day RSD	72**	110**	63**
Inter-day Avg					1.33
Inter-day RSD					42**
ER4GP-IEM	1	0.318 (7.9)	1.81 (51)**	0.764 (51)**
	2	0.817 (50)**	0.351 (21)**	0.685 (69)**
	3	0.199 (160)***	0.198 (38)**	0.0991 (35)**
	Intra-day Avg	0.445	0.788	0.516
	Intra-day RSD	74**	110**	70**
Inter-day Avg					0.583
Inter-day RSD					31**

*Average concentration of triplicate aliquots, values in parenthesis are %RSD of the triplicate aliquots

** RSD was > 15% and outside of acceptance criteria.

*** % RPD, one replicate was < LOQ and disregarded.

Conclusions:

ERGP-IEM is a UVCB substance with four main isomeric mixtures. Under the conditions of this study, the average measured water solubilities for the four main isomers was 138 µg/L (RSD = 1.3%) for ER1GP-IEM, 7.95 µg/L (RSD = 12%) for ER2GP-IEM, < 4.23 µg/L for ER3GP-IEM and < 1.87 µg/L for ER4GP-IEM at 22.4 °C.

Executive summary:

The water solubility of ERGP-IEM was determined at ambient temperature (22.4°C ± 0.9°C) using OPPTS 830.7840 “Water Solubility: Column Elution Method; Shake Flask Method” and OECD Guideline 105 “Water Solubility”.

Triplicate test vessels were prepared for each of the 3 time points (23, 28, and 32 incubation days). The ERGP-IEM test substance was added to Milli-Q™ water in visible excess of its solubility in the 30-mL glass jar at ambient temperature (22.4°C ± 0.9°C). The samples were slowly shaken at 30 RPM for up to 32 days to let the samples reach equilibrium at ambient temperature. The samples were removed from the shaker and triplicate aliquots from each test vessel were taken at each time point (at day 23, day 28 and day 32). All samples were analyzed using liquid chromatography/mass spectrometry (LC/MS).

ERGP-IEM is a UVCB substance with four main isomeric mixtures. Under the conditions of this study, the average measured water solubilities for the four main isomers was 138 µg/L (RSD = 1.3%) for ER1GP-IEM, 7.95 µg/L (RSD = 12%) for ER2GP-IEM, < 4.23 µg/L for ER3GP-IEM and < 1.87 µg/L for ER4GP-IEM at 22.4 °C. The water solubilities forER3GP-IEM and ER4GP-IEM were reported asupper bound water solubility due tolarge method uncertainty. The upper bound water solubilitywas calculatedusing overall average + SD×k-factor (95% confidence interval).

This is a guideline study but not conducted under GLP. OPPTS 830.7840 is recommended for the water solubility determination of pure substances. Since ERGP-IEM is a mixture, it is not known what effect, if any, the different components will have on each individual component measured water solubility. Although it is expected to have little impact on the solubility data of these constituents, there are high RSDs and estimated measurement uncertainties for ER3GP-IEM and ER4GP-IEM. Therefore, it is considered reliable with restriction and a key study.