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EC number: 247-666-0 | CAS number: 26401-97-8
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Hydrolysis
Administrative data
Link to relevant study record(s)
- Endpoint:
- hydrolysis
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 22 January 2016 to 05 April 2016
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Remarks:
- (Non-GLP)
- Reason / purpose for cross-reference:
- other: read-across target
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 111 (Hydrolysis as a Function of pH)
- Deviations:
- yes
- Remarks:
- The test material has been used as neat material, not as solution
- GLP compliance:
- no
- Remarks:
- (this is not a toxicological or ecotoxicological test)
- Radiolabelling:
- no
- Analytical monitoring:
- yes
- Details on sampling:
- 1 g (1.3 mMol) test item was added to 100 ml of the respective buffer solution in a 250 ml Erlenmeyer flask.
The flask was closed with a stopper and heated in a heating cabinet for 5 days (120 hours) at 50°C.
The mixture was stirred by a magnetic stirrer using a 40*7 mm stir bar at approx. 100 rpm.
The test at pH 1.2 was carried out at 37 °C
After the pre-determined reaction time, the solution was allowed to cool down to room temperature; 10 ml of each reaction mixture was taken by a syringe and placed in a headspace glass for TOC analysis. The rest of each reaction mixture was extracted with 20 ml hexane, the phases were separated using a separatory funnel. The organic phase was transferred into a pre-weighed flask and the solvent was removed in a rotary evaporator (<40 °C, 10 mbar). The weight difference was recorded for the mass balance, and the samples were analyzed by 119Sn-NMR - Buffers:
- Commercially available solutions purchased from VWR International GmbH
pH 1.2 HCl 0.1 M
pH 4.0 HCl/NaCl/Citric acid
pH 7.0 Na2HPO4/NaH2PO4
pH 9.0 H3BO3/KCl/NaOH - Details on test conditions:
- Performing Tier 1 testing:
Tier 1 Testing (pH 1.2, 4.0, 7.0, 9.0):
1 g (1.3 mMol) test item was added to 100 ml of the respective buffer solution in a 250 ml Erlenmeyer flask. The flask was closed with a stopper and heated in a heating cabinet for 5 days (120 hours) at 50°C. The mixture was stirred by a magnetic stirrer using a 40*7 mm stir bar at approx. 100 rpm. The test was carried out at pH 1.2 and 37 °C
After the pre-determined reaction time, the solution was allowed to cool down to room temperature; 10 ml of each reaction mixture was taken by a syringe and placed in a headspace glass for TOC analysis. The rest of each reaction mixture was extracted with 20 ml hexane, the phases were separated using a separatory funnel. The organic phase was transferred into a pre-weighed flask and the solvent was removed in a rotary evaporator (<40 °C, 10 mbar). The weight difference was recorded for the mass balance, and the samples were analyzed by 119Sn-NMR.
Tier 2 Testing (pH 1.2/37°C)
1 g (1.3 mMol) Test Item was added to 100 ml of 0.1 M hydrochloric acid that was preheated to 37 °C in an 250 ml Erlenmeyer flask with ground. For the initial time of the experiment (15 seconds), the reaction products were extracted with hexane immediately according to the below-described procedure. For longer exposure/hydrolysis times, the flask was closed with a stopper and heated in a heating cabinet for 1, 2, 4, 8, 24, and 48 hours at 37°C. The mixture was stirred by a magnetic stirrer using a 40*7 mm stir bar at approx. 100 rpm.
After the pre-determined reaction time, the solution was allowed to cool down to room temperature; 10 ml of each reaction mixture was taken by a syringe and placed in a headspace glass for the TOC analysis. The rest of each reaction mixture was extracted with 20 ml hexane; the phases were separated using a separatory funnel. The organic phase was transferred into a pre- weighed flask, and the solvent was removed in a rotary evaporator (<40 °C, 10 mbar). The weight difference was recorded for the mass balance, and the samples were analyzed by 119Sn-NMR.
The experiments were run in duplicates.
- Duration:
- 120 h
- pH:
- 4
- Temp.:
- 50 °C
- Duration:
- 120 h
- pH:
- 7
- Temp.:
- 50 °C
- Duration:
- 120 h
- pH:
- 9
- Temp.:
- 50 °C
- Duration:
- 120 h
- pH:
- 1.2
- Temp.:
- 37 °C
- Duration:
- 0.004 h
- pH:
- 1.2
- Temp.:
- 37 °C
- Number of replicates:
- The test at pH 1.2 have been run in duplicates for 0.004/1/2/4/8/24/48 hours
- Transformation products:
- yes
- No.:
- #1
- Details on hydrolysis and appearance of transformation product(s):
- Transformation product of the hydrolysis at low pH is dioctyltin chloro 2-ethylhexylmecaptoacetate
At pH 4 / 7 / 9 the substance was considered hyrolytically stable - Key result
- pH:
- 4
- Temp.:
- 25 °C
- DT50:
- > 1 yr
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- > 1 yr
- Key result
- pH:
- 9
- Temp.:
- 25 °C
- DT50:
- > 1 yr
- Key result
- pH:
- 1.2
- Temp.:
- 37 °C
- DT50:
- < 1 min
- Validity criteria fulfilled:
- yes
- Conclusions:
- The study showed that DOTE at pH 9, 7 and 4 can be considered hydrolytically stable. After 5 days at 50 °C less than 10% DOTE was hydrolyzed (t 0.5 25°C > 1 year).
Under the simulated gastric conditions (0.1 M HCl / pH 1.2 / 37 °C) DOTE was hydrolyzed to DOTEC, its monochloride ester.
It can be concluded that DOTEC is the only metabolite of DOTE that was formed in the simulated mammalian gastric environment. No DOTC was formed under the conditions of this study. - Executive summary:
The study was performed to determine the hydrolysis of the test material as a function of pH, the study was performed in accordance with the standardised guideline OECD 111.
The study showed that DOTE is hydrolytically stable at pH 9, 7 and 4. After 5 days of hydrolysis at 50 °C less than 10% DOTE was hydrolyzed (t 0.525°C> 1 year).
Amount of hydrolyzed DOTE was increased at lower pH values from 1.85% at pH 9 to 5.33% at pH 7 and 7.01% at pH 4.
At the simulated gastric conditions (0.1 M HCl/pH 1.2 /37°C) 75% DOTE was hydrolyzed to it’s monochloride (DOTCE).
Hydrolysis of DOTE can be monitored by the decrease in the relative intensity of the respective 119Sn-NMR signal at 73.4 ppm and the increase of the DOTCE signal at 33.3 ppm. The sum of both intensities agrees well with DOTE signal intensity of the untreated test item.
DOTC could not be identified in any of the hydrolyzed DOTE samples atdDOTC= 133 ppm using the 119Sn-NMR spectroscopy.Detection limit for DOTC has been experimentally found to be 0.5% w/w .It was shown that when spiked with DOTC, DOTE signal present in a partially hydrolyzed DOTE sample containing DOTCE, disappeared but still no peak characteristic to DOTC was detected. These results provide direct evidence that DOTC readily reacts with DOTE and forms DOTCE.
TOC analysis has been conducted to ensure completeness of the analysis and recover all organic carbon in aqueous phases including all possible water-soluble organotin substances and their breakdown components.The analyses detected some organic carbon content (from 1.4 to 4.2 % of the total available organic carbon) in the aqueous phases of the experiments. These traces of organic carbon could be attributed to 2-EHTG (a hydrolyzed ligand of DOTE) and its breakdown products EH and TGA. Therefore, it can be concluded that DOTCE is the only tin-containing metabolite of DOTE that is formed under the simulated mammalian gastric environment.
- Endpoint:
- hydrolysis
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Study conducted on read-across material
- Justification for type of information:
- Read-across to structurally similar substance Dioctyltin bis (2-ethylhexylmercaptoacetate) (DOTE) (CAS No. 15571-58-1), see attached justification.
- Reason / purpose for cross-reference:
- read-across source
- Key result
- pH:
- 4
- Temp.:
- 25 °C
- DT50:
- > 1 yr
- Key result
- pH:
- 7
- Temp.:
- 25 °C
- DT50:
- > 1 yr
- Key result
- pH:
- 9
- Temp.:
- 25 °C
- DT50:
- > 1 yr
- Key result
- pH:
- 1.2
- Temp.:
- 37 °C
- DT50:
- < 1 min
Referenceopen allclose all
Description of key information
Read-across performed on structurally similar substance
The study showed that DOTE (CAS No 15571 -58 -1) is hydrolytically stable at pH 9, 7 and 4. After 5 days of hydrolysis at 50 °C less than 10% DOTE was hydrolyzed (t 0.525°C> 1 year).
Key value for chemical safety assessment
Additional information
Read-across to structurally similar substance Dioctyltin bis (2-ethylhexylmercaptoacetate) (DOTE) (CAS No. 15571-58-1).
The study was performed to determine the hydrolysis of the test material as a function of pH, the study was performed in accordance with the standardised guideline OECD 111.
The study showed that DOTE is hydrolytically stable at pH 9, 7 and 4. After 5 days of hydrolysis at 50 °C less than 10% DOTE was hydrolyzed (t 0.525°C> 1 year).
Amount of hydrolyzed DOTE was increased at lower pH values from 1.85% at pH 9 to 5.33% at pH 7 and 7.01% at pH 4.
At the simulated gastric conditions (0.1 M HCl/pH 1.2 /37°C) 75% DOTE was hydrolyzed to it’s monochloride (DOTCE).
Hydrolysis of DOTE can be monitored by the decrease in the relative intensity of the respective 119Sn-NMR signal at 73.4 ppm and the increase of the DOTCE signal at 33.3 ppm. The sum of both intensities agrees well with DOTE signal intensity of the untreated test item.
DOTC could not be identified in any of the hydrolyzed DOTE samples atdDOTC= 133 ppm using the 119Sn-NMR spectroscopy.Detection limit for DOTC has been experimentally found to be 0.5% w/w .It was shown that when spiked with DOTC, DOTE signal present in a partially hydrolyzed DOTE sample containing DOTCE, disappeared but still no peak characteristic to DOTC was detected. These results provide direct evidence that DOTC readily reacts with DOTE and forms DOTCE.
TOC analysis has been conducted to ensure completeness of the analysis and recover all organic carbon in aqueous phases including all possible water-soluble organotin substances and their breakdown components.The analyses detected some organic carbon content (from 1.4 to 4.2 % of the total available organic carbon) in the aqueous phases of the experiments. These traces of organic carbon could be attributed to 2-EHTG (a hydrolyzed ligand of DOTE) and its breakdown products EH and TGA. Therefore, it can be concluded that DOTCE is the only tin-containing metabolite of DOTE that is formed under the simulated mammalian gastric environment.
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