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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
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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.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
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