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EC number: - | 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
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017-10-09 - 2018-01-07 (experimental phase)
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Reason / purpose for cross-reference:
- reference to same study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- mass spectrometry
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.43
- Temp.:
- 23 °C
- pH:
- >= 6.4 - <= 6.7
- Remarks on result:
- other: for the Amine, C12-14-tert-alkyl cation content
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.8
- Temp.:
- 23 °C
- pH:
- >= 6.4 - <= 6.7
- Remarks on result:
- other: for the O,O-di-ethylhexyl hydrogen phosphorodithioate anion content
- Conclusions:
- The partition coefficient logPow was determined in a GLP guideline study according to OECD 107 and EU method A.8 without deviations on the registered substance itself. The method was considered suitable for the nature of the test item. Hence, there is no indication given that the results are not reliable.
The partition coefficient of salts is required within the environmentally relevant pH range of 5 to 9 at which the theoretical solubility is maximized in n-octanol and therefore the value of partition coefficient is maximized. As the quaternary amine retains a permanent cationic charge irrespective of pH, evaluation of the test system pH was therefore limited to the 2-ethylhexanoic acid content of the test item.
Estimated dissociation constant values for the test item were -0.12 for the thiol functional group of the O,O-di-ethylhexyl hydrogen phosphorodithioate anion and 10.7 for the amine functional group of the Amine, C12-14-tert-alkyl cation (Advanced Chemistry Development Inc., pKa, Algorithm Version v12.1.0.50374). The partition coefficient was therefore performed at an unadjusted, approximately neutral pH, with the actual aqueous phase pH range being 6.4 to 6.7. This was since both the anion and cation content of the test item would remain charged across the full environmentally relevant pH range of 5 to 9.
On analysis, a slightly lowered mass balance recovery was obtained for sample number 6. Whereas this did not evidently influence the calculated partition coefficient of the test item during quantification in positive polarity, when analysing in negative polarity, the resulting calculated partition coefficient value was identified as a statistically significant outlier (Grubbs’ Test, P = 0.05). This value has therefore been excluded from the calculation of the overall mean partition coefficient for the O,O-di-ethylhexyl hydrogen phosphorodithioate anion content of the test item.
All individual partition coefficient results were within ± 0.3 log units of the mean, thus satisfying the criteria specified in the guidelines.
So, the partition coefficient of the test item has been determined at an aqueous phase pH range of 6.4 to 6.7 and a test temperature of 23.0 ± 0.5 °C to logPow = 2.43 for the Amine, C12-14-tert-alkyl cation content, and to logPow = 4.80 for the O,O-di-ethylhexyl hydrogen phosphorodithioate anion content. - Executive summary:
Testing for the logPow of the test item was performed using a shake-flask method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 107 of the OECD Guidelines for Testing of Chemicals, 27 July 1995, under GLP. At a test temperature of 23.0 ± 0.5 °C and an aqueous phase pH range of 6.4 to 6.7, results as summarized in the following table were obtained:
Table Partition Coefficient Summary
Component
Partition coefficient (Pow)
Log Pow
Amine, C12-14-tert-alkyl cation content
269
2.43
O,O-di-ethylhexyl hydrogen phosphorodithioate anion content
6.33 x 10E4
4.80
Reference
Description of key information
Partition coefficient: logPow = 2.43 for the Amine, C12-14-tert-alkyl cation content, and to logPow = 4.80 for the O,O-di-ethylhexyl hydrogen phosphorodithioate anion content at pH6.4 to 6.7 and a test temperature of 23.0 ± 0.5 °C (shake-flask method, OECD 107, GLP)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.8
- at the temperature of:
- 23 °C
Additional information
The given logPow of 4.8 does not depict the actual situation properly. The partition coefficient was determined for the cation and anion part separately, to logPow = 2.43 for the Amine, C12-14-tert-alkyl cation content, and to logPow = 4.80 for the O,O-di-ethylhexyl hydrogen phosphorodithioate anion content. As, due to limitations of this text field, only one value can be entered, the priority was set to the most critical one.
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