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EC number: 287-673-6 | CAS number: 85566-63-8
- 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
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 14 September 2017 to 16 May 2018
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- Version / remarks:
- 27 July 1995
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Other quality assurance:
- ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
- Type of method:
- flask method
- Specific details on test material used for the study:
- Name: Bernel Ester DCM
Other names: bis(1-methylheptyl) maleate
Physical state: Clear liquid
CAS number: 85566-63-8
EC number 287-673-6
Molecular weight: 340.5 g/mol
Purity: 92.78%
Arrival date: 4 September 2017
Storage conditions: Room temperature (15 to 30°C) - Key result
- Water solubility:
- ca. 0.015 µg/L
- Conc. based on:
- test mat.
- Incubation duration:
- ca. 267 h
- Temp.:
- 20 °C
- pH:
- > 5.8 - < 6.5
- Details on results:
- Analytical Procedure for Water Solubility
The validation was run twice. For the first run, Validation 1, the responses for the mid and high recovery levels were above the calibration line, therefore the results were considered unreliable and have not been reported. The mid and high level samples were re-diluted and re-analysed in the Validation 2 batch.
The method was assessed against the criteria detailed in the following sections:
Specificity
Diluting 2 and double-distilled water control samples were free of any components that interfered with the analysis of Bernel Ester DCM. The method was therefore considered specific for the test substance Example chromatograms of Diluent 2 and a double-distilled water control sample are shown in Figure 2 and Figure 3.
Sensitivity
Acceptable mean recovery (70 to 110%), and a %RSD of <20 % was obtained for the analysis of the test substance at 0.005 µg/mL. Therefore, the LOQ was confirmed as 0.005 µg/mL.
The lowest calibration standard was 0.0002 µg/mL and this demonstrated sufficient sensitivity.
Linearity
Response of the LC/MS-ToF system to Bernel Ester DCM was quadratic with a 1/x weighting, over the range 0.0002 to 0.02 μg/mL, with a correlation coefficient >0.99. The linearity of detector response was therefore established.
Example chromatograms of calibration standards are shown in Figure 4 and Figure 5.
A representative calibration plot is shown in Figure 6.
Accuracy (Recovery)
The accuracy of the spiked double–distilled water was within 70 to 110% mean recovery for 0.005, 0.05 and 0.5 µg/mL.
The full results are shown in Table 2.
Example chromatograms for validation samples are shown in Figure 7 to Figure 9.
Precision (Repeatability)
The precision of the spiked double–distilled water had a percent standard deviation (%RSD) of < 20% for 0.005, 0.05 and 0.5 µg/mL.
The full results are shown in Table 2.
Example chromatograms for validation samples are shown in Figure 7 to Figure 9.
Equilibrium was established from the first sample, with good agreement between the three vessels. The last five time point samples, where equilibrium had been reached, were used to calculate the mean water solubility values for each test vessel and the overall water solubility value. he plot of concentration against time appeared to show quite a lot of variability but the %RSD values for each vessel and for the overall solubility value were <30%.
The mean water solubility was 0.015 µg/mL, with a %RSD of 12.02 %.
The full results are shown in Table 7 and a graphical representation is shown in Figure 19.
Representative chromatograms are shown in Figure 20 to Figure 23. - Conclusions:
- The water solubility of the test substance was found to be 0.015 µg/l at 20 °C, under the conditions of the test.
- Executive summary:
In this guideline (OECD 105) study, conducted with GLP certification, the water solubility of the test substance was found to be 0.015 µg/l at 20 °C.
Reference
Description of key information
Study conducted to recognised testing guidelines and with GLP certification.
Key value for chemical safety assessment
- Water solubility:
- 0.015 µg/L
- at the temperature of:
- 20 °C
Additional information
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