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EC number: 700-617-1 | CAS number: -
- 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:
- 2014-09-01 to 2014-09-05
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted in accordance with relevant test method and in compliance with GLP.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Date of inspection: 2013-06-03/05, Date of signature: 2013-11-05
- Type of method:
- slow-stirring method
- Partition coefficient type:
- octanol-water
- Analytical method:
- gas chromatography
- Type:
- log Pow
- Partition coefficient:
- 4.37
- Temp.:
- 25 °C
- pH:
- 5.68
- Remarks on result:
- other: log Kow for isomer 1 = 4.37 ± 0.002 at 25 ± 1°C and pH 5.68
- Type:
- log Pow
- Partition coefficient:
- 4.46
- Temp.:
- 25 °C
- pH:
- 5.68
- Remarks on result:
- other: log Kow for isomer 2 = 4.46 ± 0.002 at 25 ± 1°C and pH 5.68
- Type:
- log Pow
- Partition coefficient:
- 4.32
- Temp.:
- 25 °C
- pH:
- 5.68
- Remarks on result:
- other: log Kow for isomer 3 = 4.32 ± 0.003 at 25 ± 1°C and pH 5.68
- Details on results:
- Linearity:
The limit of detection (LOD) of the analyte was determined to be 0.02 mg/L, verified with a signal-to-noise ratio of 3 for isomer 3 (weakest analytical signal).
The system quantification limit of the analyte was designated to be 0.05 mg test item/L, verified by an S/Nratio of 9 for isomer 3. The analytical system gave linear responses in the range of nominal 0.05–4 mg test item/L (7 concentrations; in the range of 0.245–1.93 mg/L for isomer 1, 0.0019–0.159 mg/L for isomer 3 and 0.236 – 1.91 mg/L for isomer 2). The coefficients of determination (r²) were determined to be > 0.992 for all calibration curves used in this study. Representative calibration curves are given in the attached file Section 1.1, chromatograms of the lowest and highest standards are given in Section 1.2.
Limit of Quantification (LOQ):
The limit of quantification (LOQ) was set at nominal 0.2 mg test item/L with a dilution factor of 2 at 1xLOQ, for the aqueous samples as well at nominal 1 g test item/L with a dilution factor of 10000 at 1xLOQ, for the n-octanol samples and checked by means of accuracy. For details of the fortified concentrations for each isomer, please see below.
Accuracy and precision:
The results demonstrate the validity of the analytical method. Mean recovery rates were:
Isomer 1, aqueous: 96% for the 1xLOQ and 94% for the 5xLOQ
Isomer 1, octanol: 100% for the 1xLOQ and 105% for the 5xLOQ
Isomer 2, aqueous: 93% for the 1xLOQ and 91% for the 5xLOQ
Isomer 2, octanol: 99% for the 1xLOQ and 104% for the 5xLOQ
Isomer 3, aqueous: 99% for the 1xLOQ and 95% for the 5xLOQ
Isomer 3, octanol: 102% for the 1xLOQ and 106% for the 5xLOQ
The results indicate sufficient accuracy of the analytical method. Furthermore, the precision of both fortification levels was satisfying because the corresponding coefficients of variation were ≤4.8% for any of the 3 isomers.
Specificity:
Three specific ions with an m/z ratio ≥100 were detected for each signal above LOQ level. Response of blank values of control samples was significantly lower than 30% of the LOQ. - Conclusions:
- The substance has potential to bioaccumulate in the environment, according to CLP classification criteria for aquatic chronic toxicity (log Kow >4).
- Executive summary:
The log Kow of the isomers have been determined using a relevant test method and in compliance with GLP.
Log Kow of 4.37 ± 0.002 for isomer 1, 4.32 ± 0.003 for isomer 3 and 4.46 ± 0.002 for isomer 2 at 25 ± 1°C and pH 5.68 were obtained.
The results are considered to be reliable.
Reference
Method validation:
The analytical method for the test substance was validated with satisfactory results regarding linearity, limit of quantification, accuracy, precision and specificity.
Partition coefficient determination:
pH check
The pH value at test start was determined for double distilled water, previously saturated with n-octanol, before the adding of the test item. The pH values at test end were determined after the fourth sampling interval.
As the obtained results for the pH values at test end (5.634 to 5.720, av. 5.68) match the pH value at test start (5.682), it can be stated that the test item did not influence the pH value of the aqueous phase.
Stock solution stability testing
The recovery rates of 91-99% for the three isomers indicate sufficient stability of the test item in the n-octanol stock solution during the course of the study.
Mass balance:
The mass balance in the aqueous andn-octanol phases ranges between 94–118%.
Partition coefficient results:
Table 16:Partition Coefficient Results (Isomer1)
Replicate |
Test |
Measured concentration |
Kow |
log Kow |
||||
number |
duration [h] |
in n-octanol [mg/L] |
in aq. Phase [mg/L] |
|
Single |
Mean |
SD ± |
CV |
1 |
41.57 |
9830 |
0.414 |
23744 |
4.38 |
4.36 |
0.03 |
0.67 |
46.78 |
9370 |
0.434 |
21590 |
4.33 |
||||
66.28 |
10700 |
0.428 |
25000 |
4.40 |
||||
71.37 |
8890 |
0.402 |
22114 |
4.34 |
||||
2 |
41.57 |
10060 |
0.452 |
22257 |
4.35 |
4.38 |
0.03 |
0.72 |
46.78 |
10270 |
0.436 |
23555 |
4.37 |
||||
66.28 |
10390 |
0.394 |
26371 |
4.42 |
||||
71.37 |
9060 |
0.392 |
23112 |
4.36 |
||||
3 |
41.57 |
9620 |
0.434 |
22166 |
4.35 |
4.36 |
0.02 |
0.50 |
46.78 |
9250 |
0.422 |
21919 |
4.34 |
||||
66.28 |
9850 |
0.404 |
24381 |
4.39 |
||||
71.37 |
9440 |
0.402 |
23483 |
4.37 |
||||
|
|
|
|
log KOW,Av |
4.37 |
|
|
|
|
|
|
|
slog Kow,Av |
0.002 |
|
|
aq. Phase = Aqueous phase
KOW= Partition coefficient (n-octanol / water)
log KOW= Decadic logarithm of the partition coefficient (n-octanol / water)
SD = Standard deviation
CV = Coefficient of variation [%]
log KOW,Av= Weighted average value of log KOW
slog Kow,Av= Weighted standard deviation
Regression analysis demonstrated that the slope of the regression line of the log KOWof the four successive samples was not significantly different from zero.
For log KOW vs. Time plot including 95 % confidence intervals, see figure 11 (attached)
Table 17:Partition Coefficient Results (Isomer 3)
Replicate |
Test |
Measured concentration |
KOW |
log Kow |
||||
number |
duration [h] |
in n-octanol [mg/L] |
in aq. Phase [mg/L] |
|
Single |
Mean |
SD ± |
CV |
1 |
41.57 |
810 |
0.0394 |
20558 |
4.31 |
4.31 |
0.03 |
0.70 |
46.78 |
771 |
0.0402 |
19179 |
4.28 |
||||
66.28 |
872 |
0.0388 |
22474 |
4.35 |
||||
71.37 |
728 |
0.0370 |
19676 |
4.29 |
||||
2 |
41.57 |
833 |
0.0428 |
19463 |
4.29 |
4.33 |
0.04 |
0.84 |
46.78 |
853 |
0.0398 |
21432 |
4.33 |
||||
66.28 |
849 |
0.0356 |
23848 |
4.38 |
||||
71.37 |
744 |
0.0354 |
21017 |
4.32 |
||||
3 |
41.57 |
794 |
0.0410 |
19366 |
4.29 |
4.31 |
0.02 |
0.51 |
46.78 |
767 |
0.0382 |
20079 |
4.30 |
||||
66.28 |
811 |
0.0372 |
21801 |
4.34 |
||||
71.37 |
779 |
0.0376 |
20718 |
4.32 |
||||
|
|
|
|
log KOW,Av |
4.32 |
|
|
|
|
|
|
|
slog KOW,Av |
0.003 |
|
|
aq. Phase = Aqueous phase
KOW= Partition coefficient (n-octanol / water)
Log KOW= Decadic logarithm of the partition coefficient (n-octanol / water)
SD = Standard deviation
CV = Coefficient of variation [%]
log KOW,Av= Weighted average value of log KOW
slog Kow,Av= Weighted standard deviation
Regression analysis demonstrated that the slope of the regression line of the log KOW of the four successive samples was not significantly different from zero.
For log KOW vs. Time plot including 95 % confidence intervals, see figure 12 (attached)
Table 18:Partition Coefficient Results (Isomer 2)
Replicate |
Test |
Measured concentration |
KOW |
log KOW |
||||
number |
duration [h] |
in n-octanol [mg/L] |
in aq. Phase [mg/L] |
|
Single |
Mean |
SD ± |
CV |
1 |
41.57 |
9690 |
0.326 |
29724 |
4.47 |
4.46 |
0.03 |
0.68 |
46.78 |
9240 |
0.346 |
26705 |
4.43 |
||||
66.28 |
10460 |
0.338 |
30947 |
4.49 |
||||
71.37 |
8730 |
0.320 |
27281 |
4.44 |
||||
2 |
41.57 |
9870 |
0.358 |
27570 |
4.44 |
4.47 |
0.03 |
0.70 |
46.78 |
10080 |
0.346 |
29133 |
4.46 |
||||
66.28 |
10170 |
0.312 |
32596 |
4.51 |
||||
71.37 |
8880 |
0.310 |
28645 |
4.46 |
||||
3 |
41.57 |
9440 |
0.342 |
27602 |
4.44 |
4.46 |
0.02 |
0.52 |
46.78 |
9060 |
0.334 |
27126 |
4.43 |
||||
66.28 |
9710 |
0.318 |
30535 |
4.48 |
||||
71.37 |
9250 |
0.320 |
28906 |
4.46 |
||||
|
|
|
|
log KOW,Av |
4.46 |
|
|
|
|
|
|
|
slog KOW,Av |
0.002 |
|
|
aq. Phase = Aqueous phase
KOW= Partition coefficient (n-octanol / water)
Log KOW= Decadic logarithm of the partition coefficient (n-octanol / water)
SD = Standard deviation
CV = Coefficient of variation [%]
log KOW,Av= Weighted average value of log KOW
slog Kow,Av= Weighted standard deviation
Regression analysis demonstrated that the slope of the regression line of the log KOWof the four successive samples was not significantly different from zero.
For log KOWvs. Time plot including 95 % confidence intervals, see figure 13 (attached)
Description of key information
Partition Coefficient: 4.37 ± 0.002 (isomer 1), 4.46 ± 0.002 (isomer 2) and 4.32 ± 0.003 (isomer 3) at 25 ± 1°C and pH 5.68
Key value for chemical safety assessment
Additional information
Log Kow values of 4.37 ± 0.002 (isomer 1), 4.46 ± 0.002 (isomer 2) and 4.32 ± 0.003 (isomer 3) at 25±1°C and pH 5.68 for the constituents of the submission substance were determined using the slow-stirring method in accordance with OECD Test Guideline 123 and in compliance with GLP. The results are considered to be reliable and key study.
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