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EC number: 220-638-5 | CAS number: 2842-44-6
- 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
- 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
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 019
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- The following deviation from the study plan was documented:
• In the preliminary test, a diluted test item solution with a concentration of 100 mg/L was measured instead of the stock solution with a concentration of 1 g/L. This is considered uncritical since the test item peaks were sufficiently strong.
The deviation was signed and assessed by the study director on 12. Apr. 2019. - Deviations:
- yes
- Remarks:
- The following deviation from the study plan was documented: see remarks
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 2-(N-methyl-p-toluidino)ethanol
- EC Number:
- 220-638-5
- EC Name:
- 2-(N-methyl-p-toluidino)ethanol
- Cas Number:
- 2842-44-6
- Molecular formula:
- C10H15NO
- IUPAC Name:
- 2-[methyl(4-methylphenyl)amino]ethan-1-ol
- Test material form:
- liquid: viscous
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 2.2
- Temp.:
- 25 °C
- pH:
- ca. 6
Any other information on results incl. tables
1 Findings and Results
1.1 Reference Items
1.1.1 Measurement Data
The retention times which were recorded for the reference items are presented in the following table.
Table9.1‑a Retention Times (RT) Reference Items and Dead Time Marker
Compound |
RT 1 |
RT 2 |
RT 3 |
RT 4 |
RT 5 |
RT 6 |
min. |
min. |
min. |
min. |
min. |
min. |
|
Thiourea |
1.410 |
1.413 |
1.413 |
1.410 |
1.410 |
1.410 |
2-Butanone |
1.877 |
1.877 |
1.877 |
1.873 |
1.877 |
1.873 |
Benzyl alcohol |
2.223 |
2.227 |
2.223 |
2.223 |
2.223 |
2.223 |
Acetophenone |
2.760 |
2.760 |
2.760 |
2.760 |
2.760 |
2.760 |
Nitrobenzene |
3.260 |
3.260 |
3.260 |
3.257 |
3.257 |
3.257 |
Benzene |
4.570 |
4.570 |
4.570 |
4.570 |
4.570 |
4.567 |
Toluene |
7.187 |
7.190 |
7.190 |
7.187 |
7.187 |
7.187 |
Naphthalene |
10.067 |
10.070 |
10.070 |
10.063 |
10.063 |
10.060 |
1.1.2 Calculated Values
For each reference item, the calculated capacity factors are presented in the following table.
Table9.1‑b Capacity Factors Reference Items and Dead Time Marker
Compound |
Retention Time |
Retention Time |
Retention Time |
k |
min. |
min. |
% |
||
Thiourea |
1.411 |
0.002 |
0.122 |
0.0000 |
2-Butanone |
1.876 |
0.002 |
0.092 |
0.3291 |
Benzyl alcohol |
2.224 |
0.001 |
0.061 |
0.5760 |
Acetophenone |
2.760 |
0.000 |
0.000 |
0.9559 |
Nitrobenzene |
3.258 |
0.002 |
0.056 |
1.3091 |
Benzene |
4.569 |
0.001 |
0.030 |
2.2382 |
Toluene |
7.188 |
0.002 |
0.024 |
4.0937 |
Naphthalene |
10.066 |
0.004 |
0.040 |
6.1331 |
1.1.3 log POW/ log k
The values for log k and log POWof the reference items are presented in the following table:
Table9.1‑c log k and log POWof Reference Items
Compound |
log k |
log POW |
2-Butanone |
-0.4826 |
0.3 |
Benzyl alcohol |
-0.2396 |
1.1 |
Acetophenone |
-0.0196 |
1.7 |
Nitrobenzene |
0.1170 |
1.9 |
Benzene |
0.3499 |
2.1 |
Toluene |
0.6121 |
2.7 |
Naphthalene |
0.7877 |
3.6 |
Figure9.1‑a Graphical Representation of the Correlation of log k and log POW
1.1.4 Correlation Results
Dead time is 1.411 ± 0.002 minutes, with RSD (relative standard deviation) 0.122 %.
The RSD of the retention times of the reference items lay all below 0.10 %.
Equation of the regression:
log k = 0.4187 * log POW– 0.6407
with a coefficient of determination r2= 0.9615
1.2 Test ItemN-(2-Hydroxyethyl)-N-Methyl-p-Toluidine (MHPT)
1.2.1 Measurement Data
The retention times of the test item are presented in the following table:
Table9.2‑a Retention Times (RT) Test Item
Measurement |
RT 1 |
RT 2 |
min. |
min. |
|
Measurement 1 |
2.710 |
4.223 |
Measurement 2 |
2.710 |
4.220 |
Measurement 3 |
2.707 |
4.220 |
Mean |
2.709 |
4.221 |
Standard Deviation |
0.002 |
0.002 |
Table9.2‑b Peak Areas Test Item
Measurement |
Area Peak 1 |
Relative Area |
Area Peak 2 |
Relative Area |
mAU*min |
% |
mAU*min |
% |
|
Measurement 1 |
4.3866 |
3.92 |
107.4607 |
96.08 |
Measurement 2 |
4.4003 |
3.95 |
107.0349 |
96.05 |
Measurement 3 |
4.3727 |
3.95 |
106.3806 |
96.05 |
Mean |
4.3865 |
3.941 |
106.9587 |
96.06 |
Relative Standard Deviation |
- |
0.39 |
- |
0.02 |
1As the peak area of peak 1 was < 5 %, this peak was considered a minor peak.
1.2.2 Calculated Values
The calculated values are presented in the following table:
Table9.2‑c Capacity Factor, log Capacity Factor, log POWTest Item Peaks
Peak |
Measurement No. |
k |
log k |
log POW |
1 |
1 |
0.9205 |
-0.0360 |
1.4 |
2 |
0.9205 |
-0.0360 |
1.4 |
|
3 |
0.9181 |
-0.0371 |
1.4 |
|
Mean |
- |
- |
1.4 |
|
Standard Deviation |
- |
- |
0.0 |
|
2 |
1 |
1.9929 |
0.2995 |
2.2 |
2 |
1.9906 |
0.2990 |
2.2 |
|
3 |
1.9906 |
0.2990 |
2.2 |
|
Mean |
- |
- |
2.2 |
|
Standard Deviation |
- |
- |
0.0 |
The log POWwas calculated from the capacity factors as follows:
log POW= (log k + 0.6407) / 0.4187
1.3 Result and Validity
1.3.1 Result
As peak 1 showed a relative area < 5 %, it was considered a minor peak.
Although area is not necessarily correlated to absolute concentration if a UV detector is used, it is assumed that the test item consists mainly of peak 2. Using the correlation log k / log POW, the log POWof the major component of the test itemN-(2-Hydroxyethyl)-N-Methyl-p-Toluidine (MHPT)was calculated as 2.2 ± 0.0 (mean ± standard deviation).
1.3.2 Validity
The validity criteria and results are presented in the following table:
Table9.3‑a Validity Criteria and Results
Peak |
Parameter |
Criterion |
Found |
Assessment |
1 |
Range (Max – Min. log POW) |
< 0.1 |
0.003 |
valid |
Value within Range of Ref. Items |
0.30 - 3.60 |
1.444 |
valid |
|
2 |
Range (Max – Min. log POW) |
< 0.1 |
0.001 |
valid |
Value withinofItems |
0.30 - 3.60 |
2.245 |
valid |
Applicant's summary and conclusion
- Conclusions:
- Variations in the retention times of reference items and test item were very small, demonstrating a stable configuration of the HPLC-column. The correlation log k / log POW is good: the coefficient of determination r2 was calculated with 0.9615. This value was considered as sufficiently high to use the calibration function for the determination of the log POW of the test item N-(2-Hydroxyethyl)-N-Methyl-p-Toluidine (MHPT). As peak 1 showed a relative area < 5 %, it was considered a minor peak. Although area is not necessarily correlated to absolute concentration if UV detection is used, it is assumed that the test item N-(2-Hydroxyethyl)-N-Methyl-p-Toluidine (MHPT) consists mainly of peak 2, indicating that the log POW should be stated as 2.2 ± 0.0 (mean ± standard deviation) at a temperature of 25 ± 0.5 °C. No observations were made which might cause doubts concerning the validity of the study outcome.
- 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 POWare 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 with the program described below. First one injection from the solvent blank methanol/water 65/35 (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 the log POWof the reference items and the retention times in the six determinations.
The chromatogram of the test item gave one major and one minor peak. With the calibration function log k versus log POW, the corresponding log POWvalues of the two peaks were determined with:
Peak
Mean Retention Time [min]
Mean Area
[mAU*min][1]Relative Area [%]
log POW
±Standard Deviation1
2.709
4.3865
3.942
1.4 ± 0.0
2
4.221
106.9587
96.06
2.2 ± 0.0
2As the peak area of peak 1 was < 5 %, this peak was considered a minor peak.
These values are the means ± standard deviations of three independent determinations
As peak 1 showed a relative area < 5 %, it was considered a minor peak and is not taken into account in the determination of log POWof the test item.
Although area is not necessarily correlated to the absolute concentration, if a UV detector is used, it is assumed that the test item consists mainly of peak 1. Thus, the log POWof the test item N-(2-Hydroxyethyl)-N-Methyl-p-Toluidine (MHPT) is stated as 2.2 ± 0.0 at a temperature of 25 ± 0.5 °C.
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