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EC number: 261-675-7 | CAS number: 59231-37-7
- 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
- Endpoint:
- hydrolysis
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 12 April 2017 to 3 January 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Justification for type of information:
- Calculation
Due to the characteristics of the test substance, it was not possible to determine experimental values for the partition coefficient (log Pow) or the hydrolysis, in addition the water solubility was below the limit of quantification of the analytical method. It was decided that estimated values would be calculated for the partition coefficient and hydrolysis using appropriate software and as part of this procedure also produced estimated values for water solubility these have also been reported.
The full EPI Ver. 4.1 data are in the attachment.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 018
- Report date:
- 2018
Materials and methods
- Principles of method if other than guideline:
- Calculation
Due to the characteristics of the test substance, it was not possible to determine experimental values for the partition coefficient (log Pow) or the hydrolysis, in addition the water solubility was below the limit of quantification of the analytical method. It was decided that estimated values would be calculated for the partition coefficient and hydrolysis using appropriate software and as part of this procedure also produced estimated values for water solubility these have also been reported. - GLP compliance:
- yes (incl. QA statement)
Test material
- Reference substance name:
- Isotridecyl 3,5,5-trimethylhexanoate
- EC Number:
- 261-675-7
- EC Name:
- Isotridecyl 3,5,5-trimethylhexanoate
- Cas Number:
- 59231-37-7
- Molecular formula:
- C22H44O2
- IUPAC Name:
- isotridecyl 3,5,5-trimethylhexanoate
- Test material form:
- liquid
1
- Specific details on test material used for the study:
- The test substance, Isotridecyl 3,5,5-Trimethylhexanoate was allocated the code ESTS 67/17
for reference throughout the study.
Name: Isotridecyl 3,5,5-Trimethylhexanoate
CAS number: 59231-37-7
EC number: 261-675-7
Physical state: Clear colourless liquid
Sponsor lot number: P7639
Purity: Assumed to be 100%*
Molecular weight: 340.59
Arrival date: 1 March 2017
Expiry date: 1 December 2018
Storage conditions: Room temperature (15 to 30°C)
* No supporting information supplied.
Analytical Procedure
The procedure, SMV (PC) 3201859-01V, for determining the content of Isotridecyl 3,5,5Trimethylhexanoate in double-distilled water was developed in this study. The method used was Gas chromatography (GC) with flame ionisation detection (FID). A summary of the analytical procedure is shown in Appendix 2.
The method was assessed against the criteria detailed in the following sections:
Specificity
Blank solutions were prepared and run with the rest of the validation samples, to assess freedom from any interfering (co-chromatographic) peaks.
Sensitivity
The limit of quantification (LOQ) was described as the lowest fortification level where acceptable precision and accuracy data were obtained.
Linearity
The analytical calibration covered a range appropriate for the anticipated concentration of Isotridecyl 3,5,5-Trimethylhexanoate in double-distilled water. The linearity of detector response for standard solutions over the concentration range (minimum of five different concentrations) was determined by least squares linear regression with a 1/x weighting.
Accuracy and Precision (Repeatability)
For procedure SMV (PC) 3201859-01V, the accuracy and precision of the analysis was determined by analysis of five replicates of prepared sample solutions. The sample solutions were prepared at the following concentrations 1, 10 and 100 µg/mL by spiking into double-distilled water from a stock solution of Isotridecyl 3,5,5-Trimethylhexanoate in acetone. The solutions were super saturated with sodium chloride (0.4 g/mL) and then extracted with hexane, centrifuged a speed setting of 2500 rpm for 5 minutes and the hexane layer analysed. The volume of hexane chosen was such that the concentration was within the calibration line.
Acceptance criteria (SANCO/3029/99 rev. 4.) Accuracy (recovery)
The mean recovery values should be within 70 to 110% (ideally with the mean in the range 80 to 100%).
A suitable test for outliers may be applied to the accuracy data, for example the Grubbs or Dixons Tests.
Precision (repeatability)
The precision percent relative standard deviation (%RSD) should be ≤ 20%.
Study design
- Analytical monitoring:
- no
Results and discussion
- Preliminary study:
- Calculation
Due to the characteristics of the test substance, it was not possible to determine experimental values for the partition coefficient (log Pow) or the hydrolysis, in addition the water solubility was below the limit of quantification of the analytical method. It was decided that estimated values would be calculated for the partition coefficient and hydrolysis using appropriate software and as part of this procedure also produced estimated values for water solubility these have also been reported. - Transformation products:
- not measured
Dissipation DT50 of parent compound
- Key result
- Remarks on result:
- not determinable because of methodological limitations
- Remarks:
- Calculation Due to the characteristics of the test substance, it was not possible to determine experimental values for the partition coefficient (log Pow) or the hydrolysis, in addition the water solubility was below the limit of quantification of the analytical method. It was decided that estimated values would be calculated for the partition coefficient and hydrolysis using appropriate software and as part of this procedure also produced estimated values for water solubility these have also been reported.
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- Calculated Values
The calculated hydrolysis values were a half-life T1/2 = 3.448 years (at pH 8) and T1/2 =
34.482 years (at pH 7).
The full EPI Ver. 4.1 data are shown inAppendix 3. - Executive summary:
Due to the low water solubility, which was below the limit of quantification of the analytical method, the partition coefficient could not be determined experimentally. Based on this it was decided that calculated partition coefficient values, using the Estimation Program Interface EPI ver. 4.1, would be reported instead.
Calculated Values
The calculated hydrolysis values were a half-life T1/2 = 3.448 years (at pH 8) and T1/2 =
34.482 years (at pH 7).
The full EPI Ver. 4.1 data are shown inAppendix 3.
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