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EC number: 284-851-5 | CAS number: 84988-61-4
- 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
Partition coefficient
Administrative data
Link to relevant study record(s)
Description of key information
Walker (2012) determined a measured log10 Pow in the range 1.09 to 4.28 for the multicomponent substance. However, it was determined that an average log Kow of 1.86 was the appropriate value for the whole substance.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.86
Additional information
A reliable OECD 117 HPLC determination of logKOWwas performed by Walker (2012) . The study report shows a chromatogram with 4 peaks. The first peak was tentatively identified as the monoester. The three peak complex was ascribed to the diester, although it was not established why the diester would be resolved into a three-broad-peak complex. The HPLC results rule out the presence of (a significant amount of) the triester; this would have a much higher logKOWthan any of the observed peaks.
It is likely that neither the monoester nor the diester will show significant fractions of neutral species at relevant pH values. According to SPARC, estimated pKa values for the monoester are 1.11 and 6.38, whereas the estimated pKa value for the diester is 0.59. At a pH of 5, at which the HPLC determination was performed, therefore, both the monoester and the diester will be primarily present in their monodissociated form. Using the Henderson-Hasselbalch equation as a satisfactory approximation, at a pH of 5 and a pKa of 1.1 (monoester), the ratio of A–to HA is 7760, and at a pKa of 0.59 (diester), the ratio is 25700.
According to the KOWWIN algorithm, the estimated logKOWfor the monoester is 3.14, and the estimated logKOWfor the diester is 7.05. This applies to the neutral HA form only, as KOWWIN cannot account for charged species or even phase-separated speciation.
The OECD 117 report presents a logKOWof 1.09 for the monoester and a logKOWranging from 3.83 to 4.28 for the diester. A simple zeroth order speciation calculation, disregarding any shifts in equilibrium, for the monoester suggests that at a logKOWof 3.14 (estimated value) for the neutral monoester and a pKa of 1.1, the observed partitioning of the monoester over water and octanol phases would result in an observedKOWof 0.18 (logKOW= -0.75); for the diester (pKa 0.59, neutral, estimated logKOW7.05) the observedKOWwould be 424 (logKOW= 2.63). In both cases the HPLC-determined value is around 1.7 log units higher than the speciation-based calculation. This difference is most likely due to differences in the effect dissociation and speciation has on the distribution behaviour of phosphates in octanol/water systems vs HPLC systems. Regardless, it can be seen that the HPLC results are unlikely to underestimate logKOWvalues under environmental or physiological conditions, where these phosphate esters are (fully) ionized.
Since substance is a multicomponent substance, it is not useful to express its partitioning behaviour in terms of its individual components, much less in terms of its most hydrophobic component. Approaches for deriving a compound hydrophobicity parameter for mixtures, including complex mixtures of unknown composition have been forwarded; such as the hydrocarbon block method referred to in Ch R.11: PBT assessment of the Guidance on information requirements and chemical safety assessment. We refer specifically to the following papers:
Verhaar, H.J.M., van Loon, W.M.G.M., Busser, F.J.M., Smit, E., and Hermens, J.L.M. (1994). Development of Parameters for Evaluating the Effects of Mixtures of Organic Micropollutants on the Environment.
Verbruggen, E.M.J., van Loon, W.M.G.M., and Hermens, J.L.M. (1996). A hydrophobicity parameter for compex organic mixtures. Environmental Science and Pollution Research 3. pp. 163-168.
The approach described by Verbruggen et al. represents a mole fraction weighted average logKOWas an overall hydrophobicity parameter for a mixture. For RL612/11, this would result in an overall (weighted average) logKOWof 3.56. This value is derived as follows:
Assumptions:
• For the test sample components, the response of the UV detector is directly correlated with molecular weight; M for the monoester is 224.2 and for the diester M is 350.5.
• The ‘triplet’ identified as such in the OECD 117 report represents only diester.
As such, the following table represents our mole fraction weighted average
Peak |
Substance |
M |
Area fraction |
Mole fraction |
logKOW |
|
1 |
Isononyl phosphate |
224.2 |
0.655 |
0.748 |
1.09 |
|
2 |
Diisononyl phosphate |
350.5 |
0.062 |
0.045 |
3.83 |
|
3 |
Diisononyl phosphate |
350.5 |
0.19 |
0.139 |
4.17 |
|
4 |
Diisononyl phosphate |
350.5 |
0.093 |
0.068 |
4.28 |
|
|
Average |
|
1.00 |
1.00 |
1.86 |
average (logKOW) |
|
|
|
|
|
3.56 |
log (averageKOW) |
Average (logKOW) represents the average of the mole fraction weighted logKOWvalues. Log (averageKOW) represents the log of the average of the mole fraction weightedKOWvalues. The latter approach is a worst case approach that emphasizes the more hydrophobic fraction. Both approaches however result in an average logKOWfor the multicomponent substance that is below 4.
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