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EC number: 276-380-9
CAS number: 72140-65-9
Summary of water solubility results for MTDID 15670
Average MTDID 15670 Cation Conc. (mg/L)
anion Conc. (mg/L)
Time point 1 (Day 1)
Time point 2 (Day 2)
Time point 3 (Day 3)
15670 concentration was determined by summing the measured anion and
The water solubility of MTDID 15670 was determined in glass vessels at
ambient temperature (22± 2°C) according to the shake flask method
described in U.S EPA guidance document OPPTS 830.7840“Water Solubility:
Column Elution Method; Shake Flask Method”, and was consistent with OECD
Guideline 105 for Testing of Chemicals “Water Solubility”.
Triplicate samples of MTDID 15670 were added to water in excess of its
solubility and incubated in glass test vessels out of direct light for 3
days (timepoints 1, 2, 3). Upon removal from the incubator, the samples
were placed at ambient temperature (22 ± 2 °C) out of direct light for
greater than 24 hours to equilibrate. Then, triplicate aliquots of each
sample were removed from the aqueous phase and diluted using aqueous
0.1% acetic acid for MTDID 15670 cation analysis. Aliquots of test
samples were similarly prepared by dilution with water for the MTDID
15670 anion and the diluted samples were analyzed by LC/MS/MS.
MTDID 15670 contains a sulfonium cation and a tetrafluoroborate anion
components. The MTDID 15670 sulfonium cation and tetrafluoroborate anion
concentrations were measured individually in the aqueous phase on each
of the 3 days of incubation. Solubility for MTDID 15670 was determined
by summing the results for both components. The inter-day (3 days)
average sulfonium cation concentration was 646 mg/L (RSD 15%) and the
inter-day average tetrafluoroborate anion concentration was 361 mg/L
(RSD 8.9%). The average inter-day MTDID 15670 solubility concentration
was determined to be 1010 mg/L (RSD 6.4%). This was the maximum
solubility attainable at pH 2. However, the molar ratio of solubilized
anion to solubilized cation increased over time, from 1.55 at day 1,
1.89 at day 2, to 2.47 at day 3, even though the cation samples were
diluted in 0.1% acetic acid. The reason for this change was unclear.
MTDID 15670 rapidly hydrolyze at neutral pH. Although this is a
guideline study conducted under GLP compliance, the cation analysis was
conducted at the pH 2 and is not relevant to the environmental
condition. Consequently, this study is considered not reliable due to
unsuitable test system.
The water solubility of MTDID 15670 is > 60 g/L. Only the result was
reported on the MSDS and no information about the temperature or method
used was provided; therefore the reliability of the data is not
Crotononitrile is a hydrolysis product of MTDID 15670. The water
solubility of crotononitrile was reported to be 25000 mg/L at 25 °C.
Only the result was reported and no information about the test method
was provided; therefore the reliability of the data is not assignable.
1. Mutual solubility of Crotononitrile and
Solubility of Crotononitrile in water
Solubility of water in Crotononitrile
Mutual solubilities of crotononitrile in water was measured from 0 to 90
°C. Water and the nitriles were brought into equilibrium at a given
temperature in a thermostatically controlled water bath. The incubation
period was not reported. Samples from each of the water and the nitrile
layer were removed with a syringe for analysis using the standard
additions method with a gas chromatography with thermal conductivity
The solubility of crotononitrile in water was measured to be 3% wt% at
This study was not conducted according to test guideline nor under GLP.
However, it was well documented and met generally accepted scientific
principles. Therefore, it is reliable with restriction and acceptable
Dodecyl ethyl sulfide is identified as one of the hydrolysis products of
MTDID 15670. The water solubility of dodecyl ethyl sulfide was estimated
to be 0.027 mg/L at 25 °C using the WATRENT 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 15670 and may be used for risk analysis, classification
and labelling, and PBT analysis.
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 15670, which is released upon dissociation. No details regarding
this data were available, therefore its reliability is not assignable.
Experimental measurement of water solubility for MTDID 15670 is not
required due to its dissociation in water and rapid hydrolysis. The
identified dissociation and hydrolysis products have water solubility
values of 4.4 g/L (pH 3 - 4) at 20 °C, 3 wt% at 20 °C, and 0.027 mg/L
at 25 °C for potassium tetrafluoroborate, crotonitrile, and dodecyl
ethyl sulfide, respectively.
The water solubility of MTDID 15670 was determined according to the U.S
EPA guidance document OPPTS 830.7840“Water Solubility: Column Elution
Method; Shake Flask Method”. A maximum solubility of 1010 mg/L (RSD
6.4%) was obtained at pH 2. As this is not relevant to the environmental
condition, this study is considered not reliable (Klimisch 3) and a
disregarded study due to unsuitable test system. Another water
solubility value of > 60 g/L was reported on a Safety Data Sheet. This
data has no information about the test temperature or method, and is
considered insufficient for assessment (Klimisch 4) and disregarded data.
MTDID 15670 dissociates in water to an organic sulfonium (cation)
component and an inorganic tetrafluoroborate (BF4(-) anion) component.
The cation hydrolyzes to crotononitrile and dodecyl ethyl sulfide with a
hydrolytic half-life of 2.08 hours at pH 7 and 4 °C, and 4.59 hours at
pH 4 and 50 °C. 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 15670 and may
be used for risk analysis, classification and labelling, and PBT
A water solubility of 4.4 g/L at 20 °C for potassium tetrafluoroborate
was reported in an IUCLID Dataset.
Crotononitrile has a measured water solubility of 3% wt% at 20 °C,
obtained from a published research journal. This study was well
documented and met generally accepted scientific principles. Therefore,
it is considered reliable with restriction (Klimisch 2) and a supporting
study. A water solubility value of 25000 mg/L at 25 °C was also reported
for crotononitrile on a public handbook. Only the result was reported
and no information about the test method was provided, therefore the
reliability of the data is not assignable (Klimisch 4).
The water solubility of dodecyl ethyl sulfide was estimated using the
using WATERNT v1.01 as implemented through EPISuitev4.11. The software
is an accepted, valid model for estimation of water solubility. Dodecyl
ethyl sulfide has an estimated water solubility of 0.027 mg/L at 25 °C.
This study is classified as an acceptable QSAR and satisfy the
requirements for water solubility study and is a supporting study.
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