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EC number: 605-460-1 | CAS number: 167004-78-6
- 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
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2010
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Title:
- Unnamed
- Year:
- 2 010
- Report date:
- 2010
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Phosphinic acid, P-[3-(acetyloxy)-3-cyanopropyl]-P-methyl-, butyl ester
- EC Number:
- 605-460-1
- Cas Number:
- 167004-78-6
- Molecular formula:
- C11 H20 N O4 P
- IUPAC Name:
- Phosphinic acid, P-[3-(acetyloxy)-3-cyanopropyl]-P-methyl-, butyl ester
- Test material form:
- liquid: viscous
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficientopen allclose all
- Type:
- Pow
- Partition coefficient:
- 14.8
- Temp.:
- 22 °C
- pH:
- 6.8
- Remarks on result:
- other: Temperature +/- 1°C
- Type:
- log Pow
- Partition coefficient:
- 1.2
- Temp.:
- 22 °C
- pH:
- 6.8
- Remarks on result:
- other: Temperature +/- 1°C
Any other information on results incl. tables
Calibration
Preparation of the Reference Solutions
The preparation of the reference solutions is described in the following table:
Reference material | Purity [%] | Amount [mg] | Adjusted to x [mL] | Aliquot [mL] | Adjusted to x [mL] | Concentration [mg/L] |
4-Acetylpyridine | 95.9 | 46.50 | 50.0 | 1.25 | 25.0 | 44.6 |
Acetanilide | 99.99 | 51.33 | 50.0 | 1.25 | 25.0 | 51.3 |
Benzonitrile | 99.9 | 59.41 | 50.0 | 0.50 | 25.0 | 23.7 |
Cinnamic alcohol | 98.5 | 58.14 | 50.0 | 1.25 | 25.0 | 57.3 |
Atrazine | 97.4 | 47.63 | 100.0 | 2.50 | 25.0 | 46.4 |
Benzophenone | 99.9 | 48.80 | 50.0 | 1.00 | 25.0 | 39.0 |
Phenyl benzoate | 99.9 | 51.54 | 100.0 | 1.50 | 25.0 | 30.9 |
Thiourea (dead time) | 100.1 | 47.12 | 50.0 | 1.25 | 25.0 | 47.2 |
Reference Stock Solution: The reference materials were weighed into volumetric flasks which were adjusted to the mark with acetonitrile / water (40/60, v/v).
Reference Single-Solutions: An aliquote of each reference stock solution was pipetted into separate 25 mL volumetric flasks and then filled up to mark with acetonitrile / water (40/60, v/v).
Reference Mix-Solution: An aliqoute of each reference stock solution was pipetted into one 25 mL volumetric flask and then filled up to mark with acetonitrile / water (40/60, v/v).
Measured Results from the Calibration Solutions
The measured retention times of the used reference materials are summarized in the following table:
Measured Results from the Calibration Solutions
The measured retention times of the used reference materials are summarized in the following table:
Reference material | Retention time tR [min] 1st Injection | Retention time tR [min] 2nd Injection | Retention time tR [min] 3rd Injection | Retention time tR [min] Mean |
4-Acetylpyridine | 3.769 | 3.776 | 3.767 | 3.771 |
Acetanilide | 5.132 | 5.156 | 5.148 | 5.145 |
Benzonitrile | 10.767 | 10.882 | 10.878 | 10.842 |
Cinnamic alcohol | 8.110 | 8.166 | 8.159 | 8.145 |
Atrazine | 14.554 | 14.463 | 14.623 | 14.604 |
Benzophenone | 36.763 | 37.234 | 37.251 | 37.083 |
Phenyl benzoate | 60.099 | 60.911 | 60.961 | 60.657 |
Thiourea (dead time) | t0 = 2.486 | t0 = 2.489 | t0 = 2.480 | t0 = 2.485 |
Calculation of Log K’
In the following table the measured and calculated data as well as the known POW-values of the reference materials for calibrating the measurement are summarized.
The log k’-value was calculated from the mean values as follows:
k’ = tr - t0 / t0
Reference material | Mean retention time tR [min] | log k’ | Theoretical log POW |
4-Acetylpyridine | 3.771 | -0.2861 | 0.5 |
Acetanilide | 5.145 | 0.0296 | 1.0 |
Benzonitrile | 10.842 | 0.5267 | 1.6 |
Cinnamic alcohol | 8.145 | 0.3575 | 1.9 |
Atrazine | 14.604 | 0.6881 | 2.6 |
Benzophenone | 37.083 | 1.1437 | 3.2 |
Phenyl benzoate | 60.657 | 1.3694 | 3.6 |
Determination of the log POW of the Test Item
Preparation of the Test Item Solution
266.6 mg of the test item were weighed into a 25 mL volumetric flask and filled up to the mark with acetonitrile/water, 40/60 (v/v). With regard to the purity of the test item (90.1 %) the concentration of the resulted test solution was 9608 mg/L.
Measured Results and Determination of log K’ and log POW
To calculate the result, the equation of the calibration curve had to be transformed as follows:
Y = a * x + b >> x = (Y - b) / a
with:
a = 0.504137 a = slope of the calibration curve
b = -0.490097 b = ordinate intercept
Y = log k’ x = log POW
In the following table the measured retention time values of the test item, the calculated log k’-value and the resulting log POW values are summarized:
1st Inj. | 2nd Inj. | 3rd Inj. | Mean value | |
Retention time (test substance) | 5.597 | 5.615 | 5.612 | 5.608 |
log k’ | 0.0977 | 0.1002 | 0.0998 | 0.0992 |
log POW | 1.166 | 1.171 | 1.170 | 1.169 |
POW | 14.66 | 14.83 | 14.79 | 14.8 |
Result:
The partition coefficient of the test item butyl (3-acetoxy-3-cyanopropyl)-methylphosphinate (AE F125869), technical substance, was at 20 °C and at neutral HPLC conditions:
POW = 14.8
log POW = 1.2
The pH value of the water used for the HPLC eluent was pH = 6.8.
Applicant's summary and conclusion
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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