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EC number: 282-001-8 | CAS number: 84082-55-3 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Lupinus albus, Leguminosae.
- 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:
- September 30th, 2016 to October 13th, 2016.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Remarks:
- The study was conducted according to an internationally recognised method. No deviation was reported. Test substance is adequately specified. Therefore full validation applies.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- other: EU A.24
- Deviations:
- no
- Remarks:
- Council Regulation (EC) No 2016/266 of 7. December 2015, Method A.24 “Partition Coefficient (n-Octanol//Water), High Performance Liquid Chromatography (HPLC) Method”
- GLP compliance:
- no
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- < 0.3
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other:
- Remarks:
- pH reported in the Certificate of Analysis
- Details on results:
- The partition coefficient (n-octanol/water) (log Pow) of test substance was determined at test temperature of 25 °C
- Conclusions:
- According to OECD method No. 117 and EU A.24, the partition coefficient n-octanol/water (Log Pow) of test item is stated as lower than 0.3.
- Executive summary:
A non-GLP study was conducted according to OECD 117 and EU. A.24 to determine the partition coefficient of the substance.
The study was performed using an HPLC/RI detector with a C18 column.
Seven reference items with different retention times and uracil, for the determination of the dead time, were used to establish a calibration curve.
This calibration curve, log k versus log Pow, was obtained from the known Log Powvalues of the reference items as reported in theOECD117/EU-method A.24 and the capacity factor k, calculated from the retention time of the respective reference items and uracil.The calibration curve was validated considering the correlation coefficient 0.9867 > 0.9. All measurements showed that the substance was eluted at a retention time lower than the retention time of the reference substance with the lowest partition coefficient (0.3), i.e. 2-butanone. So, according to the OECD method 117/EU A.24, the partition coefficient n-octanol/water of the substance was stated as < 0.3.
Reference
Results and discussion
1-Preliminary test
HPLC chromatogram
Retention time (minutes) |
|
1.18 (beginning of the peak) |
|
1.59 (middle of the peak) |
|
1.81 (end of the peak) |
The solution of test item gave one peak between 1.18 and 1.81 minutes.
2-Reference substances
The determination of retention times (tr) of the reference items was made based on two replicates a and b. The obtained values are presented in the following table.
Substances |
tr Replicate a |
tr Replicate b |
Mean (3) |
Amplitude (4) |
Uncertainty (5) |
Conformity (6) |
Uracil |
1,59 |
1,59 |
1,590 |
0 |
0,2226 |
yes |
2-butanone |
2,08 |
2,08 |
2,080 |
0 |
0,2912 |
yes |
2-pentanone |
2,53 |
2,53 |
2,530 |
0 |
0,3542 |
yes |
Benzonitrile |
2,85 |
2,84 |
2,845 |
0,01 |
0,3983 |
yes |
Cinnamic alcohol |
3,39 |
3,36 |
3,375 |
0,03 |
0,4725 |
yes |
Cinnamic acid |
3,65 |
3,64 |
3,645 |
0,01 |
0,5103 |
yes |
Ethyl benzoate |
6,87 |
6,8 |
6,835 |
0,07 |
0,9569 |
yes |
Benzyl benzoate |
18,12 |
17,75 |
17,935 |
0,37 |
2,5109 |
yes |
With the following formulas:
Mean = (tra + tr b) / 2 (3)
Amplitude = I tra-trb I (4)
Uncertainty = Mean x Srx f(2) / 100 (5)
Conform if (4) < (5) (6)
With:
- factor of critical extend, determined by internal method: Q-ANA-I-081: = 2.8
- SILAB repeatability factor, determined on several SILAB products and checked every years by Interlab test:= 5
By using the formula (1), the capacity factor (k), the Log Powand the curve Log (k) = f (Log(Pow)) can be determined.
Substances |
Mean retention time (minutes) |
Capacity factor (k) |
Log k |
Log Pow |
Uracil |
1,590 |
0 |
/ |
/ |
2-butanone |
2,080 |
0,308 |
-0,511 |
0,3 |
2-pentanone |
2,530 |
0,591 |
-0,228 |
0,9 |
Benzonitrile |
2,845 |
0,786 |
-0,103 |
1,6 |
Cinnamic alcohol |
3,375 |
1,113 |
0,050 |
1,9 |
Cinnamic acid |
3,645 |
1,289 |
0,111 |
2,1 |
Ethyl benzoate |
6,835 |
3,277 |
0,518 |
2,6 |
Benzyl benzoate |
17,935 |
10,164 |
1,012 |
4 |
Equation of the regression:
Log k = 0.4163 x Log Pow- 0.6755
With a coefficient of determination r2= 0.9736
And a correlation coefficient r = 0.9867
The correlation coefficient of 0.9867 > 0.9 (typically correlation coefficient according to the guideline) and is acceptable therefore.
3-Test item
a) Measurements and calculation
Three injections of the solution of test item were made. The obtained chromatograms are presented in the report attached.
Superposition of the three curves
The measured retention times obtained at the beginning and at the end of the peak of test item are presented in the following table:
Injection |
|
Retention time (minutes) |
Capacity factor (k) |
Log k |
Log Pow |
1 |
Beginning of the peak |
1.15 |
-0.2767 |
* |
|
End of the peak |
1.80 |
0.1321 |
-0.8792 |
-0.49 |
|
2 |
Beginning of the peak |
1.15 |
-0.2767 |
* |
|
End of the peak |
1.80 |
0.1321 |
-0.8792 |
-0.49 |
|
3 |
Beginning of the peak |
1.15 |
-0.2767 |
* |
|
End of the peak |
1.80 |
0.1321 |
-0.8792 |
-0.49 |
* The retention times of these measurements were lower than the retention time of Uracil which was used for determination of the dead time of the method.
b) Results and discussions
Due to the nature of test item which is an UVCB (substances of Unknown or Variable composition, Complex reaction products or Biological materials), a peak is measured between 1.15 and 1.80 minutes.
As the retention of the beginning of the peak was lower than the dead time, the value of Log Powwas determined by using the regression equation on the Log k found thanks to the retention time of the end of the peak. The calculated log Pow of
test item
Even if the correlation coefficient r = 0.9867 is good, all measurements were lower than the retention time of the reference substance with the lowest partition coefficient (0.3) i.e. 2-butanone.
So, the partition coefficient n-octanol/water of test item is stated as < 0.3.
Description of key information
The partition coefficient n-octanol/water was stated as < 0.3.
Key value for chemical safety assessment
Additional information
A non-GLP study was conducted according to OECD 117 and EU. A.24 to determine the partition coefficient of the substance.
Thestudy was performed using an HPLC/RI detector with a C18 column.
Seven reference items with different retention times and uracil, for the determination of the dead time, were used to establish a calibration curve.
This calibration curve, log k versus log Pow, was obtained from the known Log Powvalues of the reference items as reported in the OECD117/EU-method A.24 and the capacity factor k, calculated from the retention time of the respective reference items and uracil.The calibration curve was validated considering the correlation coefficient 0.9867 > 0.9. All measurements showed that the substance was eluted at a retention time lower than the retention time of the reference substance with the lowest partition coefficient (0.3), i.e. 2-butanone. So, according to the OECD method 117/EU A.24, the partition coefficient n-octanol/water of the substance
was stated as < 0.3.
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