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Water solubility

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Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Value obtained from industry-sponsored report; specifics of test not reported.
Principles of method if other than guideline:
Method not reported; Value obtained from a biodegradability study with the test substance.
GLP compliance:
not specified
Type of method:
other: not reported
Water solubility:
3 mg/L
Temp.:
22 °C
pH:
>= 6 - <= 8.5
Details on results:
The water solubility value was obtained from a biodegradability study with the test substance.
The temperature and pH values are test conditions.
Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
The water solubility was 3 mg/L.
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Meets generally accepted scientific standards, well documented, and acceptable for assessment. There is uncertainty in extrapolating water solubility from the 100 % WAF and 99 % WSF. The water solubility based on the measured WAF/WSF over-estimates the actual solubility of the named substance and includes contributions from more water soluble impurities. When water solubility values are small, as is the case for this substance, the relative quantities of impurities present in the water are high compared to the named substance, and it is probable that the reported solubility value is not due entirely to the named substance. Currently, there is no analytical method available that is capable of quantifying the entire organotin compound with its associated ligand(s). The use of organotin compounds as PVC stabilizers and in other commercial applications dictate that the chemical properties of low water solubility and labile ligands make the ester compounds the preferred chemistry for commercial needs.
Principles of method if other than guideline:
An estimate of the water solubility of MMT(2-EHTG) was obtained from the freshly prepared 100% Water-accommodated (WAF) or 99% Water-soluble fraction (WSF) used to conduct the GLP ecotoxicity studies. The WAF and WSF were prepared at a loading rate of 100 mg/L. The 100% WAF and 99% WSF were analyzed on the basis of total tin and were converted to and reported as the test substance, MMT(2-EHTG). The preparation of the WSF/WAF allowed both the solubilized portion of the test substance, the hydrolysis products, and trace impurities to be present in the medium used to conduct the ecotoxicity studies.
GLP compliance:
not specified
Type of method:
other: Obtained from acute/chronic ecotoxicity testing
Water solubility:
1.8 mg/L
Temp.:
25 °C
pH:
>= 6 - <= 8.5
Water solubility:
2.3 mg/L
Temp.:
25 °C
pH:
>= 6.6 - <= 8.1
Water solubility:
6 mg/L
Temp.:
22.8 °C
pH:
>= 7.8 - <= 8.3
Details on results:
For the acute B. rerio study, the average concentration of the freshly prepared 100% WAF was 0.96 mg/L as Sn [6.0 mg/L as MMT(2-EHTG)]
For the chronic D. magna study, the average concentration of the 100% WAF was 0.37 mg/L as Sn [2.3 mg/L as MMT(2-EHTG)]
For the S. subspicatus study, the geometric mean concentration of the 99% WSF was 0.29 mg/L as Sn [1.8 mg/L as MMT(2-EHTG)]

The temperature and pH values are test conditions.

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
The water solubility was determined as part of ecotoxicity testing. Water solubility was between 1.8 and 6 mg/L.
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
disregarded due to major methodological deficiencies
Reliability:
3 (not reliable)
Rationale for reliability incl. deficiencies:
significant methodological deficiencies
Remarks:
A reassessment of the method and results, and further testing, have concluded that these data are not valid.
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
GLP compliance:
yes
Remarks on result:
other: The test item was concluded to hydrolyse fully within 30 minutes of contact with water; thus, it was decided that the water solubility test was not feasible.
Details on results:
After shaking, excess test item could be observed as clear droplets on the bottom of the flask. After standing for approximately 5 minutes, the smaller droplets appeared to have become slightly opaque, whereas the supernatant solution appeared to be slightly hazy. After standing for 1 hour, the opacity of the excess test item had increased, whereas the turbidity of the supernatant solution remaining constant. After standing overnight, the
excess test item consisted of white, opaque globules, whereas the supernatant solution had cleared. After standing for approximately 48 hours, very little change was noticed in the opacity of the excess test item; the supernatant solution also remained clear and colourless. The test item was concluded to hydrolyse fully within 10 minutes of contact with water; thus, it was decided that the water solubility test was not feasible.

Analyses by electrospray ionization-mass spectrometry (ESI-MS) were employed to examine degradation of the parent test substance in water. A standard solution of the test substance was prepared in water-free organic solvent, and spectral data were compared against that for a sample prepared in water/organic. Spectral peaks present in the standard solution, which were attributed to the presence of the parent test substance, were shown to be reduced or absent from spectra for the test substance prepared in water. This , along with visual observation of white precipitate formation, provided basis for concluding instability of the substance in water.

Conclusions:
The test item was concluded to hydrolyse fully within 10 minutes of contact with water; thus, it was decided that the water solubility test was not feasible.
Executive summary:

No determination was possible according to Method 105 of the OECD Guidelines for Testing of Chemicals, 27 July 1995, due to the following reason: The test item was concluded to hydrolyse fully within 10 minutes of contact with water; thus, it was decided that the water solubility test was not feasible.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
Derived using calculation method software. Current versions of EPIWIN, developed by Syracuse Research Corporation, have not been validated for estimating endpoints for chemicals that contain metals in their molecular structure; therefore, the estimated values derived from the EPIWIN models should be used with caution.
Principles of method if other than guideline:
Method (calculated) WSKOW v1.41
GLP compliance:
no
Type of method:
other: calculation
Water solubility:
0 mg/L
Temp.:
25 °C
Details on results:
Water Solubility (at 25 deg. C) was determined to be 4.89 x 10E-7 mg/l.
No data on pH is given as the value is a calculated value.
Conclusions:
Interpretation of results: insoluble (< 0.1 mg/L)
Water Solubility (at 25 deg. C) was determined to be 4.89 x 10E-7 mg/l.
Endpoint:
water solubility
Type of information:
experimental study
Adequacy of study:
key study
Study period:
19 June 2020 to 29 June 2020
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to
Guideline:
OECD Guideline 105 (Water Solubility)
Version / remarks:
30 May 2008
Deviations:
no
Qualifier:
according to
Guideline:
EU Method A.6 (Water Solubility)
Version / remarks:
27 July 1995
Deviations:
no
GLP compliance:
yes
Type of method:
flask method
Key result
Water solubility:
0.002 g/L
Conc. based on:
test mat.
Incubation duration:
ca. 30 h
Temp.:
20 °C
pH:
6.2
Details on results:
PRELIMINARY TEST
- Visual: The water solubility in the visual preliminary test was observed to be less than 24 mg/L.
- Flask Method: The preliminary water solubility using the flask method and analysed by ICP-MS was determined at 20.0 ± 0.5 °C to be 3.46 x 10-^4 g/L as tin and 2.17 x 10^-3 g/L as test item. The solution had a pH of 6.2.

DEFINITIVE TEST
The calibration curve from which the sample concentrations were interpolated is as follows:
y = 12471060.1576 * x + 153609.3793
R = 1.0000
DL = 3.33E-05
BEC = 0.01232

Mean concentration (as tin): 3.45 x 10^-4 g/L at 20.0 ± 0.5 ºC
Mean concentration (as test material): 2.16 x 10^-3 g/L at 20.0 ± 0.5 ºC

The water solubility of the test item has been determined to be 2.16 x 10^-3 g/L of solution at 20.0 ± 0.5 °C.

The Mean Peak Counts Per Second Relating to the Standard and Sample Solutions

Solution

Mean Peak Counts per Second

Matrix blank

6376.98

Standard 0.01 mg/L

141775.44

Standard 0.05 mg/L

698817.11

Standard 0.10 mg/L

1347650.86

Standard 0.25 mg/L

3264095.05

Standard 0.50 mg/L

6457900.90

Standard 1.00 mg/L

13072293.31

Standard 5.00 mg/L

62414991.07

Matrix blank

32525.63

QC Standard 0.10mg/L

1333769.65

QC Standard 0.10mg/L

6345571.74

Matrix blank

16087.62

Sample 1A

3728210.30

Sample 1B

3838136.19

Sample 2A

4852827.76

Sample 2B

4872119.26

Sample 3A

4428558.62

Sample 3B

4487512.14

QC Standard 0.10mg/L

1362096.57

QC Standard 0.10mg/L

6371375.82

 

The Concentration (g/L) of Test Material in the Sample Solutions

Sample Number

Time Shaken at

~ 30 ºC (hours)

TinConcentration

(g/L)

Solution pH

1

24

2.97 x 10^-4

6.4

2

48

3.85 x 10^-4

5.8

3

72

3.52 x 10^-4

5.0

Conclusions:
Under the conditions of the study the water solubility was 2.16 x 10^-3 g/L of solution at 20.0 ± 0.5 °C.
Executive summary:

The water solubility of the test material was assessed according to OECD Test Guideline 105 and EU Method A.6 and in compliance with GLP using the flask method.

Under the conditions of the study the water solubility was 2.16 x 10^-3 g/L of solution at 20.0 ± 0.5 °C.

Description of key information

Butler (2020)

Under the conditions of the study the water solubility was 2.16 x 10^-3 g/L of solution at 20.0 ± 0.5 °C.

Supporting Studies

De Roode et al. (2004)

The water solubility was determined as part of ecotoxicity testing.  Water solubility was between 1.8 and 6 mg/L.

Beimborn (2000)

The water solubility was 3 mg/L.

USEPA (2000)

Water Solubility (at 25 deg. C) was determined to be 4.89 x 10E-7 mg/L.

Key value for chemical safety assessment

Water solubility:
0.002 g/L
at the temperature of:
20 °C

Additional information

Butler (2020)

The water solubility of the test material was assessed according to OECD Test Guideline 105 and EU Method A.6 and in compliance with GLP using the flask method. The study was awarded a reliability score of 1 in accordance with the criteria set forth by Klimisch et al. (1997).

Under the conditions of the study the water solubility was 2.16 x 10^-3 g/L of solution at 20.0 ± 0.5 °C.

Supporting Studies

De Roode et al. (2004)

The water solubility was determined as part of ecotoxicity testing.  Water solubility was between 1.8 and 6 mg/L.

Beimborn (2000)

The water solubility was 3 mg/L.

USEPA (2000)

Water Solubility (at 25 deg. C) was determined to be 4.89 x 10E-7 mg/L.