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EC number: 200-805-9 | CAS number: 74-11-3
- 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:
- 10.05.2021 - 26.05.2021
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 021
- Report date:
- 2021
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- 1995
- Deviations:
- not specified
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- not specified
- GLP compliance:
- no
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-chlorobenzoic acid
- EC Number:
- 200-805-9
- EC Name:
- 4-chlorobenzoic acid
- Cas Number:
- 74-11-3
- Molecular formula:
- C7H5ClO2
- IUPAC Name:
- 4-chlorobenzoic acid
- Test material form:
- solid: particulate/powder
- Details on test material:
- white to yellowish crystalline powder
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 2 - <= 2.2
- Temp.:
- 23 °C
- pH:
- >= 4.6 - <= 4.7
Any other information on results incl. tables
Preliminary Test
The preliminary test at room temperature showed, that the octanol solubility of the test item was in the range of 9.2 g/L to 23.0 g/L.
Table5: Preliminary test for the octanol solubility
Amount of test item [mg] |
Total volume of added octanol [mL] |
Stirring time at RT [h:min] |
Remark |
230 |
5 |
0:35 |
not dissolved |
10 |
0:40 |
not dissolved |
|
25 |
0:55 |
dissolved |
With the estimated water solubility of 10.4 mg/L to 65.7 mg/L, determined in the preliminary test and the solubility in octanol of 9.2 g/L to 23.0 g/L, determined from this preliminary test, the partition coefficient can be estimated to be between 2.5 and 2.9.
For the determination of the log POW in this range the shake flask method is recommended.
Main Test
The phases of the shake-flask-method were measured twice by means of HPLC.
Table6: Concentrations in the aqueous phases
separating funnel |
pH values*1 |
measured concentration (mg/L) |
mean concentration (mg/L) |
1a |
4.7 |
7.40 / 7.38 |
7.39 |
1b |
4.6 |
7.22 / 7.17 |
7.20 |
2a |
4.7 |
7.28 / 7.25 |
7.27 |
2b |
4.7 |
7.18 / 7.19 |
7.18 |
3a |
4.6 |
10.59 / 10.66 |
10.62 |
3b |
4.6 |
10.39 / 10.49 |
10.44 |
*1at temperatures of 23 °C
Table7: Concentrations in the octanol phases
separating funnel |
mean concentration (mg/L)1) |
||
1a |
726.5 |
||
1b |
748.0 |
||
2a |
791.4 |
||
2b |
734.9 |
||
3a |
1481.8 |
||
3b |
1446.4 |
1)Considering the dilution factor of 20
In Table 8 the total amount of test item found in the two phases, the recovery rate and the partition coefficients are shown. As 20 mL of the stock solution were added to each separating funnel, each funnel should contain 31.8 mg of the test item.
Table8: Results of the shake-flask-method
separating funnel |
total amount of test item in the separating funnel (mg) |
recovery rate (%) |
POW |
log POW |
1a |
29.2 |
91.8 |
98.3 |
2.0 |
1b |
30.1 |
94.5 |
103.9 |
2.0 |
2a |
31.9 |
100.4 |
108.9 |
2.0 |
2b |
29.7 |
93.3 |
102.3 |
2.0 |
3a |
30.1 |
94.5 |
139.5 |
2.1 |
3b |
29.3 |
92.2 |
138.5 |
2.1 |
mean value |
2.1 |
|||
standard deviation |
0.1 |
To verify the accuracy of the analytical method two fresh prepared standard solutions (prepared with the test item) were measured in between the samples of the shake-flask-method.
Table9: Measurement of standard solutions
Standard solution (nominal value [mg/L]) |
Measured value [mg/L] |
Recovery rate [%] |
Ü1 (7.88) |
7.81 |
99.0 |
7.92 |
100.4 |
|
Ü2 (10.53) |
10.51 |
99.8 |
10.54 |
100.0 |
|
Ü3 (35.20) |
34.31 |
97.5 |
33.82 |
96.1 |
|
Ü4 (83.34) |
84.59 |
101.5 |
84.07 |
100.9 |
The recovery rate of the measured standard solutions was in the range from 96.1 % to 101.5 %, which shows a sufficient accuracy of the analytical method.
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient log P (octanol-water) of 4-chlorobenzoic acid was determined to be 2.1 at 23°C using the shake-flask-method.
- Executive summary:
The partition coefficient of the test item 4 -chlorobenzoic acid was determined at 23 °C (pH 4.6 – 4.7) by means of the shake-flask-method, according to OECD Test Guideline 107 (1995) and Regulation (EC) No 440/2008 Method A.8.to be:
log POW = 2.1 ± 0.1
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