Reaction mass of sulfonium, dodecylethyl[1-(2-methoxy-2-oxoethyl)-3-oxo-3-(pentyloxy)propyl]-, tetrafluoroborate(1-)(1:1) and sulfonium, dodecylethyl[3-methoxy-1-(2-methoxy-2-oxoethyl)-3-oxopropyl]-, tetrafluoroborate(1-)(1:1) and sulfonium, dodecylethyl[3-oxo-1-[2-oxo-2-(pentyloxy)ethyl]-3-(pentyloxy)propyl]-, tetrafluoroborate(1-)(1:1)

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because the substance is hydrolytically unstable at pH 4, 7 and 9 (half-life less than 12 hours)

Reason / purpose for cross-reference:

data waiving: supporting information

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

supporting study

Reliability:

4 (not assignable)

Rationale for reliability incl. deficiencies:

secondary literature

Remarks:

result reported in IUCLID Dataset, but no details provided

Key result

Water solubility:

4.4 g/L

Temp.:

20 °C

pH:

3 - 4

Details on results:

No details regarding the result were provided.

Conclusions:

Potassium tetrafluoroborate has a water solubility of 4.4 g/L at 20 °C, as reported in an IUCLID Dataset.

Executive summary:

Potassium tetrafluoroborate has a water solubility of 4.4 g/L at 20 °C, as reported in an IUCLID Dataset. Tetrafluoroborate is the anion of MTDID 47403, which is released upon dissociation. No details regarding this data were available, therefore its reliability is not assignable.

Reference 3

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

2018-05-22 to 2018-05-25

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QMRF and QPRF attached

Qualifier:

according to guideline

Guideline:

other: Guidance on information requirements and chemical safety assessment: Chapter R.6: QSARs and grouping of chemicals

Deviations:

no

GLP compliance:

no

Remarks:

QSAR model

Type of method:

other: calculation method (fragments) WATERNT v1.01 as implemented through EPI Suite v4.11

Specific details on test material used for the study:

For Hydrolysis product of MTDID 47403:
Chemical name: Dodecyl ethyl sulfide
CAS# N/A
SMILES: S(CCCCCCCCCCCC)CC

Key result

Water solubility:

0.027 mg/L

Conc. based on:

test mat.

Temp.:

25 °C

Conclusions:

Dodecyl ethyl sulfide is a hydrolysis product of MTDID 47403. Dodecyl ethyl sulfide has an estimated water solubility of 0.027 mg/L at 25 °C using WATERNT v1.01 as implemented through EPISuite v4.11.

Executive summary:

Dodecyl ethyl sulfide is identified as one of the hydrolysis products of MTDID 47403. The water solubility of dodecyl ethyl sulfide was estimated to be 0.027 mg/L at 25 °C using the WATERNT v1.01QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of water solubility. The structure of dodecyl ethyl sulfide is within the parametric domain of the model (molecular weight, maximum number of structural fragments per structure, predicted water solubility). The use of this QSAR to predict water solubility for dodecyl ethyl sulfide was deemed to be applicable and reliable based on representation of analogous substances within the training set and performance statistics (a correlation coefficient (r^2) of 0.992, a standard deviation of 0.272, and an absolute mean error of 0.228) derived from a comparison of experimental and estimated log WS (mole/L) for 13 representative analogous substances.

This study is classified as an acceptable QSAR and satisfies the requirements for water solubility study. It is pertinent to the fate and effect of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.

Reference 4

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Study period:

June 06, 2018 to June 07, 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QMRF and QPRF attached

Qualifier:

according to guideline

Guideline:

other: Guidance on information requirements and chemical safety assessment: Chapter R.6: QSARs and grouping of chemicals

GLP compliance:

no

Remarks:

QSAR model

Type of method:

other: calculation method (fragments) WATERNT v1.01 as implemented through EPI Suite v4.11

Specific details on test material used for the study:

For hydrolysis product of MTDID 47403:
1) dimetyl glutaconate: CAS# 5164-76-1, SMILE: O=C(C/C=C/C(=O)OC)OC
2) methyl pentyl glutaconate: CAS# N/A. SMILE: O=C(C/C=C/C(=O)OC)OCCCCC
3 dipentyl glutaconate: CAS# N/A, SMILES: O=C(C/C=C/C(=O)OCCCCC)OCCCCC

Key result

Water solubility:

49 100 mg/L

Conc. based on:

other: for dimethyl glutaconate

Temp.:

25 °C

Key result

Water solubility:

473 mg/L

Conc. based on:

other: For methyl pentyl glutaconate

Temp.:

25 °C

Key result

Water solubility:

4.24 mg/L

Conc. based on:

other: For dipentyl glutaconate

Temp.:

25 °C

Conclusions:

Dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate are hydrolysis products of MTDID 47403. The estimatedwater solubilites are 4.91E+04, 473, and 4.24 mg/L for the dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate, respectively, using WATERNT v.1.01 as implemented through EPISuite v4.11.

Executive summary:

Dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate are identified hydrolysis products of MTDID 47403. The water solubilities were estimated to be 4.91E+04, 473, and 4.24 mg/L for the dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate, respectively, using WATERNT v.1.01 QSAR as implemented through EPI Suite v4.11. The software is an accepted, valid model for estimation of water solubility. The structure of these diesters are within the parametric domain of the model (molecular weight, maximum number of structural fragments per structure, predicted water solubility). The use of this QSAR to predict water solubilities for dimethyl glutaconate, methyl pentyl glutaconate and dipentyl glutaconate was deemed to be applicable and reliable based on representation of analogous substances within the training set and performance statistics (a correlation coefficient (r^2) of 0.918, a standard deviation of 0.385, and an absolute mean error of 0.337) derived from a comparison of experimental and estimated log WS (mole/L) for 14 representative analogous substances.

This study is classified as an acceptable QSAR and satisfies the requirements for water solubility study. It is pertinent to the fate and effect of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.

Description of key information

Experimental measurement of water solubility for MTDID 47403 is not required due to its dissociation in water and rapid hydrolysis. The identified dissociation and hydrolysis products, with their water solubility values, are provided below.

potassium tetrafluoroborate: 4.4 g/L (pH 3 - 4) at 20 °C (experimental)

dodecyl ethyl sulfide: 0.027 mg/L at 25 °C (modeled)

dimethyl glutaconate: 4.91E+04 mg/L at 25 °C (modeled)

methyl pentyl glutaconate: 473 mg/L at 25 °C (modeled)

dipentyl glutaconate: 4.24 mg/L at 25 °C (modeled)

Additional information

The water solubility of MTDID 47403 was not determined owing to rapid dissociation and hydrolysis. MTDID 47403 dissociates in water to an organic sulfonium (cation) component and an inorganic tetrafluoroborate (BF4(-) anion) component. The cation hydrolyzes to dodecyl ethyl sulfide and a mixture of glutaconate esters (dimethyl, methyl pentyl, and dipentyl) with a hydrolytic half-life < 12 hours.  As such, experimental measurement of water solubility under section 7.7 is not required. However, the water solubilities of the hydrolysis products are pertinent to the fate of MTDID 47403 and may be used for risk analysis, classification and labelling, and PBT analysis.

A water solubility of 4.4 g/L at 20 °C for potassium tetrafluoroborate was reported in an IUCLID Dataset.

The water solubilities of dodecyl ethyl sulfide, dimethyl glutaconate, methyl pentyl glutaconate, and dipentyl glutaconate were estimated using the using WATERNT v1.01 as implemented through EPISuitev4.11. The software is an accepted, valid model for estimation of water solubility at a temperature of 25 °C, and the modeled degradation products were all within the model's applicability domain. Dodecyl ethyl sulfide has an estimated water solubility of 0.027 mg/L. Dimethyl glutaconate has an estimated water solubility of 4.91E+04 mg/L. Methyl pentyl glutaconate has an estimated water solubility of 473 mg/L. Dipentyl glutaconate has an estimated water solubility of 4.24 mg/L . These studies are classified as acceptable QSARs and satisfy the requirements for water solubility study, and are supporting studies.