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EC number: 630-324-3 | CAS number: 861229-15-4
- 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
- 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)
- Version / remarks:
- 1981
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Purity: 99.9%
Batch No.: 4624
Emperical formula: C18H27ClO3
CAS No.: 28473-03-2 - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 3.828
- Temp.:
- 20 °C
- pH:
- 5
- Type:
- log Pow
- Partition coefficient:
- >= 3.777
- Temp.:
- 20 °C
- pH:
- 7
- Type:
- log Pow
- Partition coefficient:
- >= 3.819
- Temp.:
- 20 °C
- pH:
- 9
- Conclusions:
- The partition coefficient for the test substance in octanol : buffer at 20 °C was determined to be: ≥3.828 at pH 5.0, ≥3.777 at pH 7.0 and ≥3.819 at pH 9.0.
- Executive summary:
A study was conducted in accordance with OECD TG 107 to determine the partition coefficient of the test substance using the flask method. A solution of the test substance was prepared in the saturated octanol and aquaeous buffer with pH 5.0 7.0 and 9.0. The partition coefficient was determined based on the measured concentrations of the test item in both layers - octanol and aqueous. The partition coefficient log Pow of the test item was determined to be log Pow ≥3.828 at pH 5.0, ≥3.777 at pH 7.0 and ≥3.819 at pH 9.0. The determination was performed at 20 °C.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- supporting study
- Study period:
- from 1999-06-25 to 2000-03-24
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- flask method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Purity: 99.8 %
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.19
- Temp.:
- 20 °C
- pH:
- 4
- Type:
- Pow
- Partition coefficient:
- 156
- Temp.:
- 20 °C
- pH:
- 4
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.19
- Temp.:
- 20 °C
- pH:
- 7
- Type:
- Pow
- Partition coefficient:
- 0.64
- Temp.:
- 20 °C
- pH:
- 7
- Key result
- Type:
- log Pow
- Partition coefficient:
- -0.64
- Temp.:
- 20 °C
- pH:
- 10
- Type:
- Pow
- Partition coefficient:
- 0.23
- Temp.:
- 20 °C
- pH:
- 10
- Conclusions:
- The partition coefficient of MCPP-P acid was found to be 156 (log10 Pow = 2.19) in pH 4 buffer solution, 0.64 (log10 Pow = -0.19) in pH 7 buffer solution, and 0.23 (log10 Pow = -0.64) in pH 10 buffer solution.
Referenceopen allclose all
Test octanol: buffer systems were prepared at 21.5 ± 0.5 °C and analysed along with standard samples. The limit of detection for MCPP-P 2-EHE was determined to be 0.17 µg/mL. Since the aqueous buffer layers showed no detected compound peaks, the partition coefficient for the test item was calculated from the amount of MCPP-P 2-EHE found in buffer saturated octanol divided by the limit of detection. The mean nominal values for the partition coefficient (P) at pH 5.0, 7.0 and 9.0 were ≥6734, ≥5980 and ≥6597, respectively, log P = ≥3.828, ≥3.777 and ≥3.819, respectively. The values for the partition coefficient were calculated using the formula:
P = concentration in octanol layer / concentration in aqueous layer
Table 1: Octanol : buffer Partition Coefficient 1, pH 5.0
a) Quantities
Sample no. |
Theoretical Weight (µg) |
Octanol layer |
Buffer layer |
Total Found (µg) |
Recovery (Found / Theory) (%) |
||
Volume (mL) |
Conc. (µg) |
Volume (mL) |
Conc (µg) |
||||
1 4 |
3426 |
3 |
1121 1141 |
6 |
ND ND |
3363 3423 |
98.2 99.9 |
2 5 |
5710 |
5 |
1159 1154 |
5 |
ND ND |
5795 5770 |
101.5 101.1 |
3 6 |
6852 |
6 |
1142 1152 |
3 |
ND ND |
6852 6912 |
100.0 100.9 |
b) Coefficient
Sample no. |
Nominal Parition Coeff. (octanol / LoD) |
Paired Mean Partition Coeff. |
Total Mean Partition Coeff. |
Log Total Mean Coefficient |
1 4 |
>6594 >6712 |
>6653 |
>6734 |
>3.828 |
2 5 |
>6818 >6788 |
>6803 |
||
3 6 |
>6718 >6776 |
>6747 |
ND = Not detected
LoD = Limit of detection = 0.17 µg/mL
Table 2: Octanol : buffer Partition Coefficient 2, pH 7.0
a) Quantities
Sample no. |
Theoretical Weight (µg) |
Octanol layer |
Buffer layer |
Total Found (µg) |
Recovery (Found / Theory) (%) |
||
Volume (mL) |
Conc. (µg) |
Volume (mL) |
Conc (µg) |
||||
7 10 |
3066 |
3 |
1047 1028 |
6 |
ND ND |
3141 3084 |
102.4 100.6 |
8 11 |
5110 |
5 |
1033 1039 |
5 |
ND ND |
5165 5195 |
101.1 101.7 |
9 12 |
6132 |
6 |
988 965 |
3 |
ND ND |
5928 5790 |
96.7 94.4 |
b) Coefficient
Sample no. |
Nominal Parition Coeff. (octanol / LoD) |
Paired Mean Partition Coeff. |
Total Mean Partition Coeff. |
Log Total Mean Coefficient |
7 10 |
>6159 >6047 |
>6103 |
>5980 |
>3.777 |
8 11 |
>6076 >6112 |
>6094 |
||
9 12 |
>5812 >5676 |
>5744 |
ND = Not detected
LoD = Limit of detection = 0.17 µg/mL
Table 3: Octanol : buffer Partition Coefficient 3, pH 9.0
a) Quantities
Sample no. |
Theoretical Weight (µg) |
Octanol layer |
Buffer layer |
Total Found (µg) |
Recovery (Found / Theory) (%) |
||
Volume (mL) |
Conc. (µg) |
Volume (mL) |
Conc (µg) |
||||
13 16 |
3324 |
3 |
1125 1127 |
6 |
ND ND |
3375 3381 |
101.5 101.7 |
14 17 |
5540 |
5 |
1111 1124 |
5 |
ND ND |
5555 5620 |
100.3 101.4 |
15 18 |
6648 |
6 |
1121 1121 |
3 |
ND ND |
6726 6726 |
101.2 101.2 |
b) Coefficient
Sample no. |
Nominal Parition Coeff. (octanol / LoD) |
Paired Mean Partition Coeff. |
Total Mean Partition Coeff. |
Log Total Mean Coefficient |
13 16 |
>6618 >6629 |
>6624 |
>6597 |
>3.819 |
14 17 |
>6535 >6612 |
>6574 |
||
15 18 |
>6594 >6594 |
>6594 |
ND = Not detected
LoD = Limit of detection = 0.17 µg/mL
Description of key information
The partition coefficient for the test substance in octanol : buffer at 20 °C was determined to be: ≥ 3.828 at pH 5.0, ≥ 3.777 at pH 7.0 and ≥ 3.819 at pH 9.0.
The partition coefficient of MCPP-P acid was found to be 156 (log Pow = 2.19) in pH 4 buffer solution, 0.64 (log Pow = -0.19) in pH 7 buffer solution, and 0.23 (log Pow = -0.64) in pH 10 buffer solution. pH 7 is the environmentally relevant pH, therefore, the respective log Kow of -0.19 will be used for further PBT and risk assessment.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- -0.19
- at the temperature of:
- 20 °C
Additional information
A study was conducted in accordance with OECD TG 107 to determine the partition coefficient of the test substance using the flask method [MCPP-P Task Force, 1992]. A solution of the test substance was prepared in the saturated octanol and aqueous buffer with pH 5.0 7.0 and 9.0. The partition coefficient was determined based on the measured concentrations of the test item in both layers - octanol and aqueous. The partition coefficient log Pow of the test item was determined to be log Pow ≥3.828 at pH 5.0, ≥3.777 at pH 7.0 and ≥3.819 at pH 9.0. The determination was performed at 20 °C.
For MCPP-P acid the log Kow values were determined to be are 2.19, -0.19 and -0.64 at pH 4, 7 and 10 at 20 °C, respectively. The log Kow values for the main hydrolysis product MCPP-P acid would be used for further risk and PBT assessment.
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