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EC number: 239-825-8 | CAS number: 15733-22-9
- 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
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- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
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- Specific investigations
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- 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
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- guideline study with acceptable restrictions
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Version / remarks:
- September 19, 1984
- GLP compliance:
- yes
- Type of method:
- flask method
- Analytical method:
- high-performance liquid chromatography
- Type:
- Pow
- Partition coefficient:
- 727.66
- Temp.:
- 21 °C
- Remarks on result:
- other: pH not given
- Type:
- log Pow
- Partition coefficient:
- 2.86
- Temp.:
- 21 °C
- Remarks on result:
- other: pH not given
- Executive summary:
The partition coefficient log Pow of sodium p-chloro-m-cresolate was determined by shake flask method according to EU Method A.8 to be 2.86 at 21 °C.
- Endpoint:
- partition coefficient
- Type of information:
- other: This experimental data was performed on the conjugate acid, 4-chloro-3-methylphenol, the neutral form of the registration substance.
- Remarks:
- According to ECHA Guidance on information requirement, the Kow is typically defined as the partition coefficient of the neutral, undissociated form of a substance.
- Adequacy of study:
- key study
- 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)
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Ministerium für Arbeit, Integration und Soziales des Landes Nordrhein-Westfalen, Düsseldorf, Germany
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- The test was performed with 4-chloro-3-methylphenol, the nonionic form of sodium p-chloro-m-cresolate.
99.9 % 4-chloro-3-methylphenol - Type:
- log Pow
- Partition coefficient:
- 2.73
- Temp.:
- 25 °C
- pH:
- 7.2
- Remarks on result:
- other: 4-chloro-3-methylphenol
- Conclusions:
- For the partition coefficient of the test item 4-chloro-3-methylphenol, the nonionic form of sodium p-chloro-m-cresolate, determined by HPLC follows:
log Pow: 2.73 at 25 °C (all validity criteria have been met)
From log Pow and pKa = 9.4 following logD values can be calculated:
logD = 2.7 at pH 4
logD = 2.7 at pH 7
logD = 2.6 at pH 9 - Executive summary:
The partition coefficient (Pow) of 4-chloro-3-methylphenol, the nonionic form of sodium p-chloro-m-cresolate, was determined according to the HPLC method at 40 °C. In order to comply with the guideline OECD 117 and considering environmental relevance, buffered water at pH 7 was chosen. The reference Pow-values in the OECD-guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature is without influence on the result of the determination. The calibration was done referring to Pow- values of reference substances determined at 25 °C.
For the determination of the partition coefficient (Pow) six calibration standards with log Pow from 1.3 - 3.2 are established in Regulation EC 440/2008. The chromatogram of the test item 4-chloro-3-methylphenol showed 1 signal eluting at 6.2 minutes.
For the partition coefficient of the test item 4-chloro-3-methylphenol, determined by HPLC follows:
log Pow: 2.73 at 25 °C (all validity criteria have been met).
Referenceopen allclose all
Contrary to what might be expected in a salt-like compound, the test substance has a well-defined partition coefficient, i.e. it is not dependent on concentration.
Measured and individual values:
Test no. |
Concentration octanol [mg/mL] |
concentration water [mg/mL] |
Partition coefficient individual |
Partition coefficient group mean |
1a | 1.037095 | 1.384E-03 | 749.35 | 765.67 |
1b | 1.048636 | 1.341E-03 | 781.98 | |
2a | 0.551166 | 0.828E-03 | 665.66 | 716.01 |
2b | 0.529558 | 0.691E-03 | 766.36 | |
3a | 0.261072 | 0.359E-03 | 727.22 | 701.31 |
3b | 0.264757 | 0.392E-03 | 675.40 |
The partition coefficient (Pow) of 4-chloro-3-methylphenol, the nonionic form of sodium p-chloro-m-cresolate, was determined according to the HPLC method at 40 °C. In order to comply with the guideline OECD 117 and considering environmental relevance, buffered water at pH 7 was chosen. The reference Pow-values in the OECD-guideline presumably refer to 25 °C. Even though the column temperature was 40 °C, this temperature is without influence on the result of the determination. The calibration was done referring to Pow-values of reference substances determined at 25 °C.
For the determination of the partition coefficient (Pow) six calibration standards with log Pow from 1.3 - 3.2 are established in Regulation EC 440/2008.
The chromatogram of the test item showed 1 signal eluting at 6.2 minutes.
For the partition coefficient of the test item determined by HPLC follows: log Pow = 2.73 at 25 °C (all validity criteria have been met).
Details on Results:
Mean value of 3 single values of the calibration substances:
Calibration items | Retention time [tr] = min |
Capacity factor k’ |
Log k’ | Log Pow |
Thiourea (dead time (t0)) | 1.335 | - | - | - |
4-Methoxyphenol | 2.443 | 0.830 | - 0.081 | 1.3 |
Phenol | 2.742 | 1.054 | 0.023 | 1.5 |
p-Cresol |
3.491 |
1.614 |
0.023 |
1.9 |
4-Chlorophenol |
4.546 |
2.404 |
0.381 |
2.4 |
1-Naphthol |
6.753 |
4.057 |
0.381 |
2.7 |
4-Phenylphenol |
8.666 |
4.057 |
0.793 |
3.2 |
Capacity factor: k’ = (tR - t0)/t0
tR = retention time of substances;
t0 = dead time
Effective correlation: log k’ = a + b log Pow,
Linear regression gives:
a = - 0.64067
b = 0.44018
r = 0.9943
where, a and b = regression factor and r = correlation factor
Determined values of the test item (single values):
Test item | Retention time [tr] (min) Test 1 |
Retention time [tr] (min) Test 2 |
Retention time [tr] (min) Test 3 |
Standard deviation of the retention time [tr] (min) |
Relative standard deviation of the retention time [tr] (%) |
4-chloro-3-methylphenol | 6.199 | 6.200 | 6.203 | 0.0021 | 0.03 |
Mean value of 3 single values of the test item:
Test item | Retention time [tr] (min) |
Capacity factor k’ | Log k’ | Log Pow |
4-chloro-3-methylphenol | 6.201 | 3.644 | 0.5617 | 2.73 |
Description of key information
log Pow = 2.86 at 21 °C (EU Method A.8, shake flask)
log Pow = 2.73 at pH 7.2 and 25 °C (nonionic form) (OECD 117, HPLC method)
logD = 2.7 at pH 4
logD = 2.7 at pH 7
logD = 2.6 at pH 9
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.73
- at the temperature of:
- 25 °C
Additional information
The partition coefficient log Pow of sodium p-chloro-m-cresolate was determined by shake flask method according to EU Method A.8 to be 2.86 at 21 °C, no information on pH value was given in this study.
Measurements on logPow of ionisable substances should be made in their nonionic form using an appropriate buffer with a pH below the pK for a free acid or above pK for a free base. The nonionic form of sodium p-chloro-m-cresolate is 4-chloro-3-methylphenol (the conjugate acid) and therefore in a further study a test according to OECD Guideline 117, HPLC method, was performed with 4-chloro-3-methylphenol. The pKa value of 4-chloro-3-methylphenol is pKa(acid) = 9.4. Therefore the undissociated form (nonionic form) exists at a pH value < 9.4 and the test was carried out in buffered water at pH 7. A log Pow of 2.73 at pH 7.2 and 25 °C was determined for the nonionic form.
The relevant logD values for the environmentally relevant pH values were calculated by using the pKa value and log Pow = 2.73 at 25 °C according to equation
logD = log Pow - log [1 + 10^(pH-pKa)]
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