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EC number: 276-743-1 | CAS number: 72624-02-3
- 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
Adsorption / desorption
Administrative data
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- Testing was conducted between 08 December 2011 and 24 April 2012.
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: see 'Remark'
- Remarks:
- Study conducted in compliance with agreed protocols, with no or minor deviations from standard test guidelines and/or minor methodological deficiencies, which do not affect the quality of the relevant results. The study report was conclusive, done to a valid guideline and the study was conducted under GLP conditions.
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 012
- Report date:
- 2012
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- other:
Test material
- Reference substance name:
- Phenol, heptyl derivs.
- EC Number:
- 276-743-1
- EC Name:
- Phenol, heptyl derivs.
- Cas Number:
- 72624-02-3
- Molecular formula:
- C13H20O
- IUPAC Name:
- 4-(2-methylhexyl)phenol; 4-heptylphenol
- Details on test material:
- Description: amber coloured viscous liquid
Purity: 100% (based on UVCB composition)
Expiry date: 01 December 2012
Date received: 01 December 2011
Storage conditions: room temperature, in the dark
Constituent 1
- Radiolabelling:
- no
Study design
HPLC method
- Details on study design: HPLC method:
- Procedure
Preparation of sample solution
Test item (0.1017 g) was diluted to 100 ml with methanol.
Preparation of dead time solution
The dead time was determined by measuring the retention time of formamide (purity* 99.94%, 626 mg/l solution in mobile phase).
Preparation of reference standard solutions
Solutions of reference standards (see table 10.1 - in any other information on material and methods section of this summary) were prepared in methanol.
Determination of retention time
The sample, dead time and reference standard solutions were injected in duplicate using the following HPLC parameters:
HPLC System : Agilent Technologies 1100, incorporating autosampler and workstation
Column : Luna 5µ CN (150 x 4.6 mm id)
Column temperature: 40ºC
Mobile phase : methanol: water (55:45 v/v)
pH of mobile phase: 7.0
Flow-rate : 1.0 ml/min
Injection volume: 10 µl
UV detector wavelength : dead time and reference standards: 210 nm
sample: 223 nm
Construction of calibration curve
A calibration curve was constructed from the retention time data of the dead time and reference standard solutions (Figure 10.1 - Attachment 1 of this Summary). The capacity factors (k) for the reference standards were calculated using Equation 10.1 - (Please see any other information on materials and methods section of this summary).
Adsorption coefficient of sample
The capacity factor was calculated using Equation 10.1 and the log10 Koc value determined using Equation 10.2 - (Please see below in any other information on materials and methods section of this summary) with reference to the calibration curve (Figure 10.1 - Attachment 1 of this Summary).
Please see Attachment 2 for Typical Chromatography.
Batch equilibrium or other method
- Analytical monitoring:
- no
Results and discussion
Adsorption coefficientopen allclose all
- Type:
- Koc
- Value:
- >= 91.8 - <= 5 790
- Remarks on result:
- other: Adsorption coefficient range 91.8 to 5790
- Type:
- log Koc
- Value:
- >= 1.96 - <= 3.76
- Remarks on result:
- other: Overall log10 Koc range: 1.96 to 3.76
Results: Batch equilibrium or other method
- Transformation products:
- not measured
- Details on results (Batch equilibrium method):
- In this case Not applicable.
Any other information on results incl. tables
Results
Calibration
The retention times of formamide and the retention times, capacity factors (k) and log10 Kocvalues for the reference standards are shown in the two following tables:
Table 10.2
Dead Time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Formamide |
1.973 |
1.973 |
1.973 |
Table 10.3
Standard |
Retention Time (mins) |
Mean Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Koc |
|
Injection 1 |
Injection 2 |
|||||
Acetanilide |
2.677 |
2.677 |
2.677 |
0.356 |
-4.48E-01 |
1.25 |
Phenol |
2.583 |
2.583 |
2.583 |
0.309 |
-5.10E-01 |
1.32 |
Atrazine |
3.653 |
3.653 |
3.653 |
0.851 |
-6.99E-02 |
1.81 |
Isoproturon |
3.923 |
3.923 |
3.923 |
0.988 |
-5.17E-03 |
1.86 |
Triadimenol |
5.320 |
5.327 |
5.323 |
1.698 |
2.30E-01 |
2.40 |
Linuron |
5.557 |
5.550 |
5.553 |
1.814 |
2.59E-01 |
2.59 |
Naphthalene |
4.817 |
4.810 |
4.813 |
1.439 |
1.58E-01 |
2.75 |
Endosulfan-diol |
6.977 |
7.010 |
6.993 |
2.544 |
4.06E-01 |
3.02 |
Fenthion |
8.190 |
8.180 |
8.185 |
3.148 |
4.98E-01 |
3.31 |
a-Endosulfan |
12.000 |
11.943 |
11.972 |
5.067 |
7.05E-01 |
4.09 |
Diclofop-methyl |
12.570 |
12.580 |
12.575 |
5.372 |
7.30E-01 |
4.20 |
Phenanthrene |
9.110 |
9.100 |
9.105 |
3.614 |
5.58E-01 |
4.09 |
DDT |
25.357 |
25.293 |
25.325 |
11.834 |
1.07E+00 |
5.63 |
Adsorption coefficient of sample
The retention times, capacity factors and log10Kocvalues determined for the sample are shown in the following table:
Table 10.4
Peak Number |
Retention Time (mins) |
Capacity Factor (k) |
Log10k |
Log10Koc |
||
Injection 1 |
Injection 2 |
Mean |
||||
1 |
3.687 |
3.673 |
3.680 |
0.865 |
-6.31E-02 |
1.96 |
2 |
4.073 |
4.073 |
4.073 |
1.064 |
2.70E-02 |
2.23 |
3 |
4.823 |
4.817 |
4.82 |
1.443 |
1.59E-01 |
2.61 |
4 |
5.84 |
5.833 |
5.837 |
1.958 |
2.92E-01 |
3.00 |
5 |
7.243 |
7.233 |
7.238 |
2.668 |
4.26E-01 |
3.39 |
6 |
8.02 |
8.017 |
8.018 |
3.063 |
4.86E-01 |
3.56 |
7 |
8.66 |
8.647 |
8.653 |
3.385 |
5.30E-01 |
3.69 |
8 |
9.077 |
9.063 |
9.070 |
3.596 |
5.56E-01 |
3.76 |
Overall log10Kocrange: 1.96
to 3.76
Adsorption coefficient range: 91.8 to 5.79 x 103
Percentage area normalisation data for the two injections of the test item sample solution is shown in the following table:
Table 10.5
Peak Number |
Percentage of Total Area (%) |
||
Injection 1 |
Injection 2 |
Mean |
|
1 |
0.02 |
0.02 |
0.02 |
2 |
0.48 |
0.48 |
0.48 |
3 |
0.06 |
0.06 |
0.06 |
4 |
2.37 |
2.37 |
2.37 |
5 |
90.0 |
90.0 |
90.0 |
6 |
1.38 |
1.38 |
1.38 |
7 |
3.92 |
3.93 |
3.93 |
8 |
1.78 |
1.78 |
1.78 |
Applicant's summary and conclusion
- Validity criteria fulfilled:
- yes
- Conclusions:
- The adsorption coefficient (Koc) of the test item has been determined to be within the range 91.8 to 5790, log10 Koc 1.96 to 3.76. The dominant component of the test item (90.0% by percentage area normalisation) resulted in an adsorption coefficient value of 2.43 x 103, log10 Koc 3.39.
- Executive summary:
Method
The determination was carried out using a HPLC screening method, designed to be compatible with Method C19 Adsorption Coefficient ofCommissionRegulation (EC) No 440/2008 of 30 May 2008 and Method 121 of the OECD Guidelines for Testing of Chemicals, 22 January 2001.
Discussion
The method guideline states that the measurement of adsorption coefficient should be carried out on substances in their ionised and unionised forms. However, the dissociation constants of certain functional groups found in the test item made it impossible to satisfy this criteria.
From structural information supplied by the Sponsor, estimations of the phenol functional group dissociation constants of 10.3 to 11.8 were generated using predictive computer modelling (SPARC version 4.6,October 2011, w4.6.1691-s4.6.1687).
Therefore, formation of the ionised form of the test item would only occur under basic conditions (pH >8). As such pH’s are not environmentally relevant, only a single determination was performed at an approximately neutral pH.
Conclusion
The adsorption coefficient (Koc) of the test item has been determined to be within the range 91.8 to 5.79 x 103, log10Koc 1.96 to 3.76. The dominant component of the test item (90.0% by percentage area normalisation) resulted in an adsorption coefficient value of 2.43 x 103, log10Koc 3.39.
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