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EC number: 939-505-4 | CAS number: -
- 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:
- 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7840 (Water Solubility)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7860 (Water Solubility Generator Column Method)
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 105 (Water Solubility)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Exception: The characterization and stability of the test substance under storage conditions at the test site were not determined in accordance with GLP Standards.
- Type of method:
- column elution method
- Remarks:
- modified by use of a generator column apparatus
- Specific details on test material used for the study:
- The substance name 3.5 G FF is one of the commenrcial names for p-t-butylphenyldiphenyl phosphate and bis(p-t-butylphenyl) phenyl phosphate
- Key result
- Water solubility:
- 109 µg/L
- Conc. based on:
- test mat. (dissolved fraction)
- Temp.:
- 20 °C
- Remarks on result:
- other: based on the primary component (C4)
- Conclusions:
- Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The water solubility of the test substance in reagent water at 20°C was determined using the column elution method. Column elution water was diluted with an equal amount of acetonitrile and analyzed for test substance concentrations using TPP, C4, C8 and C12 mixture components as a proxy of the test substance solubility using high performance liquid chromatography with ultraviolet detection (HPLC/UV). The mean water solubility for 3.5 G FF, based on the primary component C4, at 20.0 ± 0.1 °C was 109 ± 14 μg/L (CV=13%, N=10). - Executive summary:
Under the experimental conditions presented, the mean measured reagent water solubility for
3.5 G FF, a mixture, was a function of the component selected as a proxy for the test substance. Based on
mixture components TPP, C4, C8, and C12, the water solubility of 3.5 G FF at 20ºC was measured as
8059 ± 90.8 μg/L (CV = 1.1%, N = 8), 99.5 ± 14 μg/L (CV = 14%, N = 5), < 20.0 μg/L (N = 8), or
< 500 μg/L (N = 8), respectively, at a column elution flow rate of 1.0 mL/min. Based on these same
mixture components, the solubility of 3.5 G FF was measured as 8038 ± 59 μg/L (CV = 0.73%, N = 8),
118 ± 5.2 μg/L (CV = 4.4%, N = 5), < 20.0 μg/L (N = 8), or < 500 μg/L (N = 8), respectively, at the
confirmatory column elution flow rate of 0.5 mL/min. The mean measured 3.5 G FF concentrations as a function of column elution flow rate using TPP and C4 to monitor the test substance differed by 0.25% and 17%, respectively, which were within the ± 30% percent difference test criterion.
The overall mean measured water solubility of 3.5 G FF based on mixture components TPP, C4, C8, and
C12 was 8048 ± 75 μg/L (CV = 0.93%, N = 16), 109 ± 14 μg/L (CV = 13%, N = 10), < 20.0 μg/L (N =
16), or < 500 μg/L (N = 16), respectively. The pH was measured for an aqueous sample collected at a flow rate of 1.0 mL/min. The measured pH of the
reagent water used in the study was 6.3, while the measured pH of an aqueous sample collected at a flow
rate of 1.0 mL/min was 7.4.
During the HPLC/UV analysis, an unknown polar compound with high solubility was seen. To confirm the identity of the unknown peak, a
post-spiked column elution sample was prepared from one of the original confirmation column elution
samples (238C-126-4). Based on correspondence with the Sponsor, 4-tert-butylphenol (p-t-BP) was
suggested to identify the unknown peak on a retention time match basis. According to the Sponsor, p-t-BP is used as a starting material in the production of the test substance. Some p-t-BP remains in the
product following production as an impurity at a level that ranges between 1000 to 1500 ppm.
The compound was ordered from Aldrich and a 100 mg/L solution was prepared in ACN. The
resulting stock solution was used to post-spike an aliquot of the cited sample. A slight shift in component retention times may be noticed relative to the confirmation
sequence due to different analyses on different dates. The post-spike sample was run on the HPLC/UV
under the same operating conditions as was used for 3.5 G FF and was found to have an identical
retention time to that of the unknown peak. As for TPP, p-t-BP is a relatively water soluble
component extracted from the product into the column elution water. We estimated that the concentration
of p-t-BP reached approximately 600 mg/L in the water samples although it is present in only a trace
amount in the product.
At the Sponsor’s request, additional method development was performed on water solubility
samples and p-t-BP standards. The pH of an aliquot of a p-t-BP standard and 3.5 G FF water solubility
sample were adjusted to a pH of ~12 and a pH of ~14 using 1M sodium hydroxide (NaOH). The
documented pKa of p-t-BP is 10.16 at 25°C (5). The pH adjusted standards and water solubility samples
were analyzed by HPLC/UV along with aliquots of the same p-t-BP standards and water solubility
samples under their unadjusted pH (~7.4 for water solubility sample). Representative chromatograms of a
p-t-BP standard under unadjusted pH and at pH ~12 and 3.5 G FF water solubility sample under
unadjusted pH and at pH of ~14 are presented in Figure 9. Under extremely basic conditions (i.e. pH ~12
and pH ~14), p-t-BP in the pH adjusted standards and water solubility samples exhibited an increasing
shift to shorter retention times with increasing pH. The peak areas for TPP and C4 decreased under more
basic conditions, while the peak area of p-t-BP remained relatively unchanged between the unadjusted pH
and more basic samples. This increasing shift to shorter retention times with increasing pH may possibly
indicate that a shift in equilibrium from the non-dissociated form of p-t-BP to a more polar dissociated
form of p-t-BP has occurred.
Reference
Description of key information
Key value for chemical safety assessment
- Water solubility:
- 109 µg/L
- at the temperature of:
- 20 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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