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EC number: 813-271-2 | CAS number: 439661-46-8
- 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:
- Experimental part in November 2016
- 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:
- April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Designation in Test Facility: 16082904G
Date of Receipt: 29. Aug. 2016
Condition at Receipt: Room Temperature, in proper conditions
Name: ROC-601
Batch no.: S23PSG0816
Appearance: White crystalline powder
Composition: 99.5% purity, see analytical certificate
CAS No.: 439661-46-8
EINECS-No.: Not yet assigned
Molecular formula: C20H26O5
Molecular weight: 346.42 g/mol
Purity: 99.5% by LC-UV
Homogeneity: Uniform crystalline powder
Stability: H2O: unknown; EtOH: unknown; acetone: unknown; CH3CN: unknown; DMSO: unknown
Solubility: H2O: unknown; EtOH: unknown; acetone: unknown; CH3CN: unknown; DMSO: unknown
Production date: 29. Jun. 2016
Expiry date: Jul. 2017
Storage: Room temperature (20 ±5 °C), keep away from light - Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- 5.182
- Temp.:
- 25 °C
- pH:
- 7.59
- Remarks on result:
- other: average of triplicate measurements
- Details on results:
- Measurement Data
The retention times of the test item are presented as follows:
Measurement 1 RT: 14.856 min.
Measurement 2 RT: 14.896 min.
Measurement 3 RT: 14.949 min.
Mean RT: 14.900 min.
Standard deviation: 0.047
Calculated Values
The calculated values for Capacity Factor, log Capacity Factor, log POW Test Item are presented as follows:
Measurement 1: K = 9.7120; log k = 0.9873; log POW = 5.178
Measurement 2; K = 9.7414; log k = 0.9886; log POW = 5.181
Measurement 3; K = 9.7797; log k = 0.9903; log POW = 5.186
Mean: log POW = 5.182
Standard deviation is 0.004
log POW was calculated from the capacity factor as follows: log POW = (log k + 0.8606) / 0.3569
Using the correlation log k / log POW, the log POW of the major components of test item ROC-601 was calculated as 5.182 ±0.004 (mean ±standard deviation).
Validity
The validity criteria and results are presented as follows:
Range (Max – Min. log POW) <0.1; found: 0.008 and therefore valid
Value within Range of Ref. Items 1.70 - 6.20; found 5.182 and therefore valid - Conclusions:
- The log POW of the test item ROC-601 was calculated as 5.182 ±0.004 (mean ±standard deviation)
- Executive summary:
The study was performed using a HPLC with a C18 column. Seven reference items with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and POW are correlated. The reference items were chosen based on the results of the pre-test.
One vial was filled with the reference item mix and one vial with the test item solution. The vials were analysed using the HPLC. First one injection from the solvent blank methanol/water 75/25 (v/v) was made. Then three injections were measured from the reference item mix, three injections from the test item and again three injections from the reference item mix.
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 test item showed one Peak with a retention time of 14.900 min with a low standard deviation of 0.047 min. Using the correlation log k / log POW, the log POW of the test item ROC-601 was calculated as 5.182 ±0.004 (mean ±standard deviation).
Reference
Reference ItemsMeasurement Data
The retention times which were recorded for the reference items are presented in the following table.
Compound |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
|
min. |
min. |
min. |
min. |
min. |
min. |
Thiourea |
1.387 |
1.387 |
1.387 |
1.387 |
1.387 |
1.387 |
Acetophenone |
2.139 |
2.140 |
2.144 |
2.144 |
2.143 |
2.142 |
Naphthalene |
5.051 |
5.055 |
5.074 |
5.078 |
5.076 |
5.079 |
Diphenyl ether |
6.642 |
6.648 |
6.672 |
6.683 |
6.679 |
6.683 |
Phenanthrene |
9.272 |
9.275 |
9.301 |
9.333 |
9.327 |
9.336 |
Fluoranthene |
12.660 |
12.664 |
12.690 |
12.758 |
12.752 |
12.764 |
Triphenylamine |
21.956 |
21.854 |
21.866 |
22.055 |
22.030 |
22.075 |
DDT |
30.047 |
29.917 |
29.861 |
30.168 |
30.167 |
30.262 |
Calculated Values: For each reference item, the calculated capacity factors are presented in the following table.
Compound |
Retention Time |
Retention Time |
Retention Time |
k |
|
min. |
min. |
% |
|
Thiourea |
1.387 |
0.000 |
0.022 |
0 |
Acetophenone |
2.142 |
0.002 |
0.089 |
0.5446 |
Naphthalene |
5.069 |
0.013 |
0.248 |
2.6551 |
Diphenyl ether |
6.668 |
0.018 |
0.276 |
3.8081 |
Phenanthrene |
9.307 |
0.029 |
0.312 |
5.7112 |
Fluoranthene |
12.715 |
0.049 |
0.385 |
8.1683 |
Triphenylamine |
21.972 |
0.096 |
0.437 |
14.8439 |
DDT |
30.070 |
0.157 |
0.522 |
20.6830 |
log POW/ log k: The values for log k and log POW of the reference items are presented in the following table:
Compound |
log k |
log POW |
Acetophenone |
-0.2639 |
1.70 |
Naphthalene |
0.4241 |
3.60 |
Diphenyl ether |
0.5807 |
4.20 |
Phenanthrene |
0.7567 |
4.50 |
Fluoranthene |
0.9121 |
4.70 |
Triphenylamine |
1.1715 |
5.70 |
DDT |
1.3156 |
6.20 |
Graph Correlation Results
Dead time is 1.387 ± 0.000 minutes, with RSD 0.02%.
The RSD of the retention times of the reference items were all below 0.6 %.
Equation of the regression: log k = 0.3569 * log POW – 0.8606 with a coefficient of determination r2= 0.9916
Description of key information
A study according to OECD method 117 was performed using a HPLC column. Seven reference items, chosen based on the results of the pre-test, with different retention times and thiourea for the determination of the dead time were used to produce a calibration curve, since retention time on hydrophobic columns and POWare correlated.
One vial was filled with the reference item mix and one vial with the test item solution. The vials were analysed using the HPLC. First one injection from the solvent blank methanol/water 75/25 (v/v) was made. Then three injections were measured from the reference item mix, three injections from the test item and again three injections from the reference item mix.
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 test item showed one Peak with a retention time of 14.900 min with a low standard deviation of 0.047 min.
Using the correlation log k / log POW, the log POW of the test item ROC-601 was calculated as 5.182 ±0.004 (mean ±standard deviation).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.182
- at the temperature of:
- 25 °C
Additional information
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