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EC number: 460-490-0 | CAS number: 477218-42-1
- 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:
- 02-07-2009 to 29-07-2009
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected: March 2008 ; signature: June 2008
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 5.5 - <= 5.6
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: range of log Pow; (n=3). Individual values were 5.5, 5.6, 5.6
- Conclusions:
- The partition coefficient of the test item was determined to be log Pow = ≥ 5.5 and ≤ 5.6 for three constituent peaks at 35°C and ca. pH 7.00
- Executive summary:
The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a concentration of 25 mg test item in 50 mL methanol / 20 mM potassium phosphate butter (pH 7.0, 75/25 v/v), injected at 100 µL with a mobile phase of 75% methanol : 25% water with potassium phosphate buffer (pH 7.0). Samples of the test item were analysed via HPLC on a C18 column with refractive index detector. Calibration was performed using six reference items with known log Pow values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. Three individual partition coefficient values for each of the three chromatographic resolved test item signals were derived. A mean value was calculated from these individual log Pow values which were determined to be 5.5, 5.6 and 5.6 respectively. The partition coefficient of the test item was determined to be in the log Pow range: 5.5 to 5.6 at a mean temperature 35°C and approximately neutral pH.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Remarks:
- biodegradation metabolite of registered substance
- Adequacy of study:
- supporting study
- Study period:
- 02-07-2009 to 29-07-2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected: March 2008 ; signature: June 2008
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- >= 4 - <= 4.1
- Temp.:
- 35 °C
- pH:
- 7
- Remarks on result:
- other: range of log Pow; (n=2). Individual values were 4.0, 4.1 and 4.0, 4.1
- Conclusions:
- The partition coefficient of the test item was determined to be log Pow = ≥ 4.0 and ≤ 4.1 for two constituent peaks at 35°C and ca. pH 7.00
- Executive summary:
The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a concentration of 25 .1mg test item in 50 mL methanol / 20 mM potassium phosphate butter (pH 7.0, 75/25 v/v), injected at 100 µL with a mobile phase of 75% methanol : 25% with potassium phosphate buffer (pH 7.0). Samples of the test item were analysed via HPLC on a C18 column with refractive index detector. Calibration was performed using seven reference items with known log Pow values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. Three individual partition coefficient values for each of the two chromatographic resolved test item signals were derived. A mean value was calculated from these individual log Pow values which were determined to be 4.0 and 4.1 respectively. The partition coefficient of the test item was determined to be in the log Pow range: 4.0 and 4.1 at a mean temperature 35°C and approximately neutral pH.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Remarks:
- biodegradation metabolite of registered substance
- Adequacy of study:
- supporting study
- Study period:
- 21-09-2009 to 06-10-2009
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Guideline study performed under GLP. All relevant validity criteria were met.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- inspected: March 2008 ; signature: June 2008
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Type:
- log Pow
- Partition coefficient:
- ca. 1.9
- Temp.:
- 35 °C
- pH:
- 7
- Conclusions:
- The partition coefficient of the test item was determined to be log Pow = 1.9 at 35°C and ca. pH 7.00
- Executive summary:
The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a concentration of 25 .1mg test item in 50 mL methanol / 20 mM potassium phosphate butter (pH 7.0, 60/40 v/v), injected at 100 µL with a mobile phase of 60% methanol : 40% water with potassium phosphate buffer (pH 7.0). Samples of the test item were analysed via HPLC on a C18 column with refractive index detector. Calibration was performed using six reference items with known log Pow values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. An individual partition coefficient value for each of the chromatographic resolved test item signals was derived. A mean value was calculated from the individual log Pow values which were determined to be 1.9. The partition coefficient of the test item was determined to be log Pow 1.9 at a mean temperature 35°C and approximately neutral pH.
Referenceopen allclose all
HPLC method
The mean void time (t0) was determined to be 2.4 minutes.
The results of the HPLC method are given in the Table 3. The calibration curves of the log k of the reference substances as function of log Pow had a regression line represented by the equations:
Calibration: log Pow = a * log k + b
where correlation coefficient r = 0.9812, a= 3.0282, b = 2.7395.
Table 2. Calibration data
Standard |
Retention Time (min) |
Capacity Factor (k') |
log10 k' |
log10 Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
Thiourea |
2.407 |
2.402 |
2.40 |
- |
- |
- |
Benzyl alcohol |
2.926 |
2.921 |
2.92 |
0.216 |
-0.666 |
1.1 |
Benzene |
4.196 |
4.189 |
4.19 |
0.744 |
-0.129 |
2.1 |
Toluene |
5.206 |
5.198 |
5.20 |
1.163 |
0.066 |
2.7 |
Cumene |
7.755 |
7.746 |
7.75 |
2.223 |
0.347 |
3.7 |
Fluoranthene |
15.970 |
15.959 |
15.96 |
5.639 |
0.751 |
4.7 |
4,4'-DDT |
24.980 | 24.945 | 24.96 | 9.382 | 0.972 | 6.2 |
Table 3. Test item determination
Peak |
Injection |
mean retention time (min) |
Mean Capacity Factor (k') |
Mean Log10 k' |
Mean |
1 |
1 |
21.380 |
7.8958 |
0.8974 |
5.5 |
2 |
21.400 |
||||
2 |
1 |
23.122 |
8.6197 |
0.9355 |
5.6 |
2 |
23.139 |
||||
3 |
1 |
24.305 |
9.1148 |
0.9597 |
5.6 |
2 |
24.337 |
Overall log10 Pow: ≥ 5.5 and ≤ 5.6
HPLC method
The mean void time (t0) was determined to be 2.42 minutes.
The results of the HPLC method are given in the Table 3. The calibration curves of the log k of the reference substances as function of log Pow had a regression line represented by the equations:
Calibration: log Pow = a * log k + b
where correlation coefficient r = 0.9897, a= 2.6992, b = 2.7168
Table 2. Calibration data
Substance |
Retention Time Injection 1 (min) |
Retention Time Injection 2 (min) |
Mean (min) |
Capacity Factor (k’) |
log 10 k’ |
log 10 Pow |
Thiourea |
2.426 |
2.416 |
2.42 |
- |
|
dead time |
Benzyl alcohol |
2.950 |
2.937 |
2.94 |
0.216 |
-0.66 |
1.1 |
Benzene |
4.231 |
4.212 |
4.22 |
0.744 |
-0.129 |
2.1 |
Toluene |
5.249 |
5.226 |
5.24 |
1.163 |
0.066 |
2.7 |
1,4-dichlorobenzene |
6.495 |
6.468 |
6.48 |
1.677 |
0.225 |
3.4 |
Cumene |
7.815 |
7.784 |
7.80 |
2.222 |
0.347 |
3.7 |
1,2,4-trichlorobenzene |
9.864 |
9.644 |
9.66 |
2.992 |
0.476 |
4.2 |
Fluoranthene |
16.052 |
15.990 |
16.02 |
5.618 |
0.750 |
4.7 |
|
|
|
|
|
|
|
Table 3. Test item determination
Peak |
Injection |
mean retention time (min) |
Mean Capacity Factor (k') |
Mean Log10 k' |
Mean Log10 Pow |
1 |
1 |
9.64 |
2.9810 |
0.477 |
4.0 |
|
2 |
9.64 |
|
|
|
2 |
1 |
10.53 |
3.3503 |
0.5251 |
4.1 |
|
2 |
10.53 |
|
|
|
|
|
|
|
|
|
Overall log10 Pow: ≥ 4.0 and ≤ 4.1
HPLC method
The mean void time (t0) was determined to be 2.42 minutes.
The results of the HPLC method are given in the Table 3. The calibration curves of the log k of the reference substances as function of log Pow had a regression line represented by the equations:
Calibration: log Pow = a * log k + b
where correlation coefficient r = 0.9930, a= 2.1985, b = 1.7920
Table 2. Calibration data
Substance |
Retention Time Injection 1 (min) |
Retention Time Injection 2 (min) |
Mean (min) |
Capacity Factor (k’) |
log 10 k’ |
log 10 Pow |
Thiourea |
2.339 |
2.339 |
2.34 |
- |
|
dead time |
Benzyl alcohol |
3.314 |
3.304 |
3.31 |
0.416 |
-0.3.81 |
1.1 |
Benzene |
6.199 |
6.176 |
6.19 |
1.648 |
0.217 |
2.1 |
Toluene |
9.312 |
9.277 |
9.29 |
2.977 |
0.474 |
2.7 |
1,4-dichlorobenzene |
14.599 |
14.541 |
14.57 |
5.234 |
0.719 |
3.4 |
Cumene |
19.950 |
19.871 |
19.91 |
7.520 |
0.876 |
3.7 |
1,2,4-trichlorobenzene |
27.338 |
27.218 |
27.28 |
10.672 |
1.028 |
4.2 |
|
|
|
|
|
|
|
Table 3. Test item determination
Peak |
Injection |
mean retention time (min) |
Mean Capacity Factor (k') |
Mean Log10 k' |
Mean Log10 Pow |
1 |
1 |
4.93 |
1.1095 |
0.0451 |
1.9 |
|
2 |
4.93 |
|
|
|
|
|
|
|
|
|
Overall log10 Pow: 1.9
Description of key information
1. log Pow = ≥ 5.5 and ≤ 5.6 at 35 °C and pH 7.00, OECD TG 117 - HPLC Method, 2009
2. Supporting information on (bio)degradation metabolite : (2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methylpropan-1-ol (isomers thereof)) : log Pow = ≥ 4.0 and ≤ 4.1 at 35 °C and pH 7.00, OECD TG 117 - HPLC Method, 2009
3. Supporting information on (bio)degradation metabolite : (2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methylpropanoic acid ) : log Pow = 1.90 at 35 °C and pH 7.00, OECD TG 117 - HPLC Method, 2009
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 5.6
Additional information
Key study : OECD TG 117, 2009 : The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a concentration of 25 mg test item in 50 mL methanol / 20 mM potassium phosphate butter (pH 7.0, 75/25 v/v), injected at 100 µL with a mobile phase of 75% methanol : 25% water with potassium phosphate buffer (pH 7.0). Samples of the test item were analysed via HPLC on a C18 column with refractive index detector. Calibration was performed using six reference items with known log Pow values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. Three individual partition coefficient values for each of the three chromatographic resolved test item signals were derived. A mean value was calculated from these individual log Pow values which were determined to be 5.5, 5.6 and 5.6 respectively. The partition coefficient of the test item was determined to be in the log Pow range: 5.5 to 5.6 at a mean temperature 35°C and approximately neutral pH.
The determination was performed at 35°C (column temperature), however the values can be considered to represent the values at an unspecified, probably ambient temperature since no mention is made in the guidelines of the temperature at which the tabulated reference substances log Kow values were determined. Partition coefficients of the test and reference substances are assumed to vary with temperature in the same way.
Supporting information on (bio)degradation metabolite : (2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methylpropan-1-ol), OECD TG 117, 2009a :The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a concentration of 25 .1mg test item in 50 mL methanol / 20 mM potassium phosphate butter (pH 7.0, 75/25 v/v), injected at 100 µL with a mobile phase of 75% methanol : 25% with potassium phosphate buffer (pH 7.0). Samples of the test item were analysed via HPLC on a C18 column with refractive index detector. Calibration was performed using seven reference items with known log Pow values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. Three individual partition coefficient values for each of the two chromatographic resolved test item signals were derived. A mean value was calculated from these individual log Pow values which were determined to be 4.0 and 4.1 respectively. The partition coefficient of the test item was determined to be in the log Pow range: 4.0 and 4.1 at a mean temperature 35°C and approximately neutral pH.
Supporting information on (bio)degradation metabolite : (2-(1-(3,3-dimethylcyclohexyl)ethoxy)-2-methylpropanoic acid), OECD TG 117, 2009b : The n-octanol/water partition coefficient was determined using the HPLC method within OECD TG 117 and EU Method A.8 in accordance with GLP. The test was performed with a concentration of 25 .1mg test item in 50 mL methanol / 20 mM potassium phosphate butter (pH 7.0, 60/40 v/v), injected at 100 µL with a mobile phase of 60% methanol : 40% water with potassium phosphate buffer (pH 7.0). Samples of the test item were analysed via HPLC on a C18 column with refractive index detector. Calibration was performed using six reference items with known log Pow values (given by the guidelines). The dead time of the HPLC system was determined with thiourea. The dead time and the reference items were measured in duplicate. The test item was injected and measured in duplicate. An individual partition coefficient value for each of the chromatographic resolved test item signals was derived. A mean value was calculated from the individual log Pow values which were determined to be 1.9. The partition coefficient of the test item was determined to be log Pow 1.9 at a mean temperature 35°C and approximately neutral pH.
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