Registration Dossier
Registration Dossier
Data platform availability banner - registered substances factsheets
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Diss Factsheets
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 700-569-1 | CAS number: 23588-51-4
- 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
- Study period:
- 2013-03-12 to 2013-03-13
- 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)
- Version / remarks:
- adopted 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Version / remarks:
- dated 31 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.689
- Temp.:
- 25 °C
- pH:
- >= 5 - <= 6
- Conclusions:
- The partition coefficient log Pow of the test substance was determined to be log Pow = 1.689 ± 0.003.
- Executive summary:
A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance. Using the HPLC method partition coefficient Pow was determined in three measurements. Therefore the test substance was dissolved in the mobile phase (65 % methanol and 35 % water (v/v). The resulting solution of 1 g/L pH 6-7 was directly measured via HPLC-UV at 25 ± 1 °C. A pre-test was conducted to determine the retention time of the substance, the dead time of the HPLC system and to choose the suitable reference items. In the main test the reference item mix were analysed in six independent measurements and the test substance in three measurements respectively. For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference item. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The coefficient of determination r2 of the calibration function log K/Log Pow was calculated to be 0.9539. According to the guideline criteria this value was considered as sufficient to use the calibration function for the determination of the log Pow of the test item.
Two peaks were obtained in the Chromatogram of the test substance. Due to the water content of the mobile phase hydrolyses of the test substance could not be avoided. The peak of the hydrolysis product showed a relative area of < 5 %, and was considered as minor peak and was not taken into account in the determination of log Pow of the test item. No observations were made which might cause doubts concerning the validity of the study outcome. The retention time of the test item lied within the range of the reference items and the log Pow of the test substance was determined to be 1.689 ± 0.003 at 25 °C.
Reference
Retention Times Reference Items
Compound |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
|
min. |
min. |
min. |
min. |
min. |
min. |
Thiourea |
1.517 |
1.518 |
1.526 |
1.504 |
1.507 |
1.513 |
2-Butanone |
1.962 |
1.961 |
1.972 |
1.952 |
1.952 |
1.958 |
Benzylalcohol |
2.325 |
2.320 |
2.326 |
2.309 |
2.312 |
2.316 |
Acetophenone |
2.826 |
2.823 |
2.831 |
2.808 |
2.812 |
2.818 |
Nitrobenzene |
3.347 |
3.348 |
3.355 |
3.332 |
3.334 |
3.338 |
Benzene |
4.752 |
4.753 |
4.764 |
4.737 |
4.736 |
4.737 |
Toluene |
7.435 |
7.436 |
7.445 |
7.411 |
7.416 |
7.427 |
Capacity factors Reference Items
Compound |
Retention Time |
Retention Time |
Retention Time |
K |
|
min. |
min. |
% |
|
Thiourea |
1.514 |
0.008 |
0.527 |
0.0000 |
2-Butanone |
1.960 |
0.007 |
0.382 |
0.2941 |
Benzylalcohol |
2.318 |
0.007 |
0.298 |
0.5309 |
Acetophenone |
2.820 |
0.009 |
0.308 |
0.8622 |
Nitrobenzene |
3.342 |
0.009 |
0.271 |
1.2074 |
Benzene |
4.747 |
0.012 |
0.244 |
2.1347 |
Toluene |
7.428 |
0.013 |
0.174 |
3.9059 |
log K and log Pow of Reference Items
Compound |
log K |
log POW |
2-Butanone |
-0.5315 |
0.30 |
Benzylalcohol |
-0.2750 |
1.10 |
Acetophenone |
-0.0644 |
1.70 |
Nitrobenzene |
0.0818 |
1.90 |
Benzene |
0.3293 |
2.10 |
Toluene |
0.5917 |
2.70 |
Equation of the regression
log
k = 0.4745 * log Pow– 0.7531
with a coefficient of determination r2= 0.9539
Retention Times Test Item
Measurement |
RT 1 |
RT 2 |
|
min. |
min. |
Measurement 1 |
1.588 |
3.213 |
Measurement 2 |
1.580 |
3.204 |
Measurement 3 |
1.580 |
3.203 |
Mean |
1.583 |
3.207 |
Standard Deviation |
0.005 |
0.006 |
Capacity Factor, log Capacity Factor, log Pow Test Item Peaks
Peak |
Measurement No. |
K |
log K |
log POW |
1 |
1 |
0.0488 |
-1.3119 |
-1.178 |
2 |
0.0435 |
-1.3617 |
-1.283 |
|
3 |
0.0435 |
-1.3617 |
-1.283 |
|
Mean |
|
|
-1.248 |
|
Stand. Dev. |
|
|
0.061 |
|
2 |
1 |
1.1220 |
0.0500 |
1.692 |
2 |
1.1160 |
0.0477 |
1.687 |
|
3 |
1.1154 |
0.0474 |
1.687 |
|
Mean |
|
|
1.689 |
|
Stand. Dev. |
|
|
0.003 |
The partition coefficient for both peaks was calculated and the higher values was chosen as the worst case representing the test item. Thus, the logPow of the test item was determined to be 1.689 at 25 °C.
Description of key information
The partition coefficient log Pow of the test substance was determined to be log Pow = 1.689 ± 0.003.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 1.689
- at the temperature of:
- 25 °C
Additional information
A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance. Using the HPLC method partition coefficient Pow was determined in three measurements. Therefore the test substance was dissolved in the mobile phase (65 % methanol and 35 % water (v/v). The resulting solution of 1 g/L pH 6-7 was directly measured via HPLC-UV at 25 ± 1 °C. A pre-test was conducted to determine the retention time of the substance, the dead time of the HPLC system and to choose the suitable reference items. In the main test the reference item mix were analysed in six independent measurements and the test substance in three measurements respectively. For each reference item, the capacity factor K was calculated from the retention time of thiourea and the retention time of the respective reference item. A calibration function (log K versus log Pow, linear fit) was determined using the literature values for Pow of the reference items and the retention times in the six determinations. The coefficient of determination r2 of the calibration function log K/Log Pow was calculated to be 0.9539. According to the guideline criteria this value was considered as sufficient to use the calibration function for the determination of the log Pow of the test item.
Two peaks were obtained in the Chromatogram of the test substance. Due to the water content of the mobile phase hydrolyses of the test substance could not be avoided. The peak of the hydrolysis product showed a relative area of < 5 %, and was considered as minor peak and was not taken into account in the determination of log Pow of the test item. No observations were made which might cause doubts concerning the validity of the study outcome. The log Pow of the test substance was determined to be 1.689 ± 0.00.3 at 25 °C.
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.