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EC number: 603-923-2 | CAS number: 135590-91-9
- 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:
- 06.05.2015 - 07.05.2015
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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 - HPLC Method)
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Hess. Ministerium für Umwelt, Energie, Landwirtschaft und Verbraucherschutz, Mainzer Straße 80, D65189 Wiesbaden
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 4
- Temp.:
- 25 °C
- pH:
- 4
- Type:
- log Pow
- Partition coefficient:
- 4
- Temp.:
- 25 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- 4
- Temp.:
- 25 °C
- pH:
- 9
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- 17.12.1990 - 18.12.1990
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Remarks:
- Pharma Research Quality Assurance (GLP)
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- Pow
- Partition coefficient:
- 6 783
- Temp.:
- 21 °C
- pH:
- 6.3
- Type:
- log Pow
- Partition coefficient:
- 3.83
- Temp.:
- 21 °C
- pH:
- 6.3
- Details on results:
- log Pow = 3.83
pH=6.3 (aqueous phase)
Phase ratio octanol/water: 4/40 (v/v)
Concentration range: 1.46E-06 mol/L - 1.33E-07 mol/L in aqueous phase - Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- 03.09.2004
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- ACD/Labs logD and logP software
- GLP compliance:
- no
- Type of method:
- other: calculation with a dedicated modeling software
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.24
- pH:
- > 4 - < 10
- Details on results:
- 3.24 +/- 0.65
- Endpoint:
- partition coefficient
- Type of information:
- calculation (if not (Q)SAR)
- Remarks:
- estimated by calculation
- Adequacy of study:
- supporting study
- Study period:
- 8.02.2005 - 9.02.2005
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
- Reason / purpose for cross-reference:
- reference to other study
- Reason / purpose for cross-reference:
- reference to other study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- Principles of method if other than guideline:
- Calculation on the basis of previously measured solubility values in 1-octanol and in water.
- Type of method:
- other: calculation
- Partition coefficient type:
- octanol-water
- Type:
- Pow
- Partition coefficient:
- 5 550
- Temp.:
- 20 °C
- pH:
- 6.2
- Type:
- log Pow
- Partition coefficient:
- 3.7
- Temp.:
- 20 °C
- pH:
- 6.2
- Details on results:
- Saturation concentration in 1-octanol: 111000 mg/L
Saturation concentration in water: 20 mg/L
Pow = 111000/20 = 5500, log Pow = 3.7
pH for the water phase.
Referenceopen allclose all
Final Results
The partition coefficients (1-octanol/water) of Mefenpyr-diethyl (AE F107892), pure substance, were determined according to the European Commission Council Regulation (EC) No 440/2008, Annex, Part A, method A.8., OECD Guideline 117 and US EPA Product Properties Test Guideline OCSPP 830.7570 (HPLC-method). Nine neutral calibration substances were injected into an HPLC-system under the same analytical conditions as the test item (column temperature 25 °C). Calibration curves were created by using the measured retention times (log k’-values) and the known log POW-values of the calibration substances for linear regression. The measured log k’-values of the test item were within the calibrated log k’-range. From the resulted calibration curves and their equations the log POW values of the test item were interpolated for pH 4, pH 7 and pH 9.
The partition coefficients (1-octanol / water) of the test item were:
|
pH 4 |
pH 7 |
pH 9 |
|||
|
RUN 1 |
RUN 2 |
RUN 1 |
RUN 2 |
RUN 1 |
RUN 2 |
log POW |
4.04 |
4.05 |
4.04 |
4.05 |
4.04 |
4.04 |
log POW(mean) |
4.0 |
4.0 |
4.0 |
|||
POW |
10000 |
10000 |
10000 |
The results show that the partition coefficient of AE F107892, pure substance, is not pH dependent.
Experimental values:
Equil. |
Starting conditions |
Final conc. |
material balance [%] |
Kow |
pH |
|||
conc. (calculated) [ug/ml] |
octanol Vol. [ml] |
water Vol. [ml] |
water [ug/ml] |
octanol [ug/ml] |
||||
50 |
3579.6 |
4 |
40 |
0.541 |
3768.1 |
105.4 |
6965 |
6.32 |
100 |
3579.6 |
4 |
40 |
0.546 |
3665.3 |
102.5 |
6713 |
6.26 |
50 |
1789.8 |
4 |
40 |
0.273 |
1883.4 |
105.4 |
6899 |
6.33 |
100 |
1789.8 |
4 |
40 |
0.268 |
1504.3 |
<84.2> |
<5613> |
6.35 |
50 |
357.96 |
4 |
40 |
0.050 |
349.7 |
97.8 |
6994 |
6.35 |
100 |
357.96 |
4 |
40 |
0.054 |
339.5 |
95.0 |
6346 |
6.31 |
Mean S.D. C.V. % |
101.2 |
6783 |
6.32 |
|||||
4.7 |
268 |
0.33 |
||||||
4.6 |
3.9 |
0.5 |
< > outliers
Validation of the analytical procedure:
For the determination of recovery rates 20 mL of bidistilled water were spiked at 3 concentration levels (0.1 mg/L, 0.25 mg/L, 2 mg/L) with 1 ml of a stock solution containing Hoe 107892 in acetonitrile. The resulting solutions were subjected to the analytical procedure as described in Details on methods. Experimentally found concentrations were compared with the theoretical values and the recovery rate was determined as 103.5% with a standard deviation of 2.3%. Individual values of recovery rates are listed in the table:
Hoe 107892, sample |
Theory [mg/L] |
1. inj. [mg/L] |
2. inj. [mg/L] |
3. inj. [mg/L] |
4. inj. [mg/L] |
Mean [mg/L] |
Recovery [mg/L] |
1. |
1.9624 |
2.071 |
2.103 |
|
|
2.087 |
106.3 |
2. |
1.9624 |
2.014 |
2.016 |
|
|
2.015 |
102.7 |
1. |
0.2453 |
0.260 |
0.245 |
|
|
0.253 |
102.9 |
2. |
0.2453 |
0.261 |
0.262 |
0.261 |
0.249 |
0.258 |
105.2 |
1. |
0.0981 |
0.125 |
0.126 |
|
|
<0.126> |
<127.9> |
2. |
0.0981 |
0.097 |
0.100 |
|
|
0.099 |
100.4 |
Mean S.D. C.V. [%] |
103.5 |
||||||
2.3 |
|||||||
2.2 |
< > outliers
The HPLC method had been determined earlier as linear up to a concentration of the sample solution of 40mg/100mL. The limit of detection was determined as 3x the noise level of blank solutions. A value of the limit of detection = approx. 18 mg/L for the octanol phase and approx. 0.015 mg/L for the aqueous phase, sufficiently lower than the lowest concentration in the experiment (approx. 0.05 mg/L for the aqueous phase).
As expected, because of no ionisable parts in the molecule, the values obtained did not depend on pH.
Study confirms the previously obtained experimental value of logPow = 3.83 (M-127650 -01 -1 -01, 1990)
Description of key information
4.0 at 25 °C and pH = 4, 7 and 9 (OECD 117, HPLC method)
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4
- at the temperature of:
- 25 °C
Additional information
Determination at 21° C and pH=6.3 Kow: 6783
log Kow (= log P): 3.83
The partition coefficient was determined at pH 6.3 only because the substance has neither acidic nor basic function groups and thus dissociation, if any, is negligible. The Log Pow has been calculated for a range of pH values. Log P = 3.24 ± 0.65 for pH 4 to 10. Additionally, the Log Pow has been calculated from the solubilities in resp. water and n-octanol, due to the value obtained for the surface tension: Log Pow = 3.7.
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