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EC number: 292-602-7 | CAS number: 90640-80-5 A complex combination of polycyclic aromatic hydrocarbons obtained from coal tar having an approximate distillation range of 300°C to 400°C (572°F to 752°F). Composed primarily of phenanthrene, anthracene and carbazole
- 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
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- 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)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): Composite Sample No. 7, Anthracene Oil < 50 ppm B[a]P
- Analytical purity: not applicable (UVCB)
- Storage condition of test material: Room temperature (20 ± 5 °C) - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- >= 4.43 - <= 5.2
- Temp.:
- 25 °C
- pH:
- 6 - 7
- Remarks on result:
- other: 5 major peaks (peak areas > 5%) were observed. Log Pow values reported cover the range from the first to the last of these peaks
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.614
- Temp.:
- 25 °C
- pH:
- 6 - 7
- Remarks on result:
- other: weighted average
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.428
- Temp.:
- 25 °C
- pH:
- 6 - 7
- Remarks on result:
- other: peak 10 (40.3 %)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.579
- Temp.:
- 25 K
- pH:
- 6 - 7
- Remarks on result:
- other: peak 11 (16.1 %)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.971
- Temp.:
- 25 °C
- pH:
- 6 - 7
- Remarks on result:
- other: peak 14 (6.4 %)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.129
- Temp.:
- 25 °C
- pH:
- 6 - 7
- Remarks on result:
- other: peak 15 (5.5 %)
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.199
- Temp.:
- 25 °C
- pH:
- 6 - 7
- Remarks on result:
- other: peak 16 (5.0 %)
- Conclusions:
- Log Pow for anthracene oil (Anthracene Oil < 50 ppm B[a]P, AOL) was determined by the HPLC method following OECD/EU test guideline 117/A.8. In the chromatogram of the test substance, 25 peaks were separated under test conditions. For five peaks, the relative peak area was greater than 5%, contributing to approx. 79% of the total area in the chromatogram. Retention time evaluation of these peaks according to the procedure of the test guideline resulted in log Pow values from 4.43 to 6.2 (first and last peak)s. This range of log Pow values is assessed to adequatly represent the octanol water partition coefficient of the test substance.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Studies comparable to guideline studies, based on accepted scientific principles
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- Version / remarks:
- method used by Miller et al. (reference 1)
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 123 (Partition Coefficient (1-Octanol / Water), Slow-Stirring Method)
- Version / remarks:
- method used by de Maagd et al. (reference 2)
- Deviations:
- yes
- Remarks:
- Study followed the principles of the slow stirring method (but date of study before publication of TG). Log Pow were measured for several components (PAH) combined in one solution; only single experiments but with two different substance concentrations
- GLP compliance:
- no
- Type of method:
- other: flask method (reference 1), slow-stirring method (reference 2)
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- The following PAH as constituents of anthracene oil (composite sample 07) (anthracene oil with < 50 ppm BaP, AOL) are included in the evaluation of log Pow.
CAS-No. Concentration [%w/w]*
====================================================
Acenaphthene 83-32-9 3.5 - 4 (reference 1)
Fluorene 86-73-7 6.5 - 8 (reference 1)
Phenanthrene 85-01-8 26 - 31 (reference 1 and reference 2)
Anthracene 120-12-7 6 - 7 (reference 1 and reference 2)
Fluoranthene 206-44-0 6 – 7.5 (reference 2)
Pyrene 129-00-0 ~ 3 (reference 1)
Chrysene 218-01-9 -- (reference 2)
====================================================
* Concentrations in anthracene oil CS 07 (GC analysis)
Reference 1: Test materials were obtained from Aldrich, K & K Rare and Fine Chemicals, and from Eastman Kodak Co. They were of the highest available commercial quality.
Reference 2: Test materials were obtained from Sigma Chemical Company, St. Louis, MO, USA and had a purity ≥ 95 % or from Aldrich Chemical Company, Steinheim, Germany (fluoranthene, purity 98 %). - Analytical method:
- gas chromatography
- other: GLP liquid chromatography coupled to UV-absorbance/fluorescence detection system
- Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 4 - ca. 5.2
- Temp.:
- 25 °C
- pH:
- ca. 7 - ca. 7.5
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.18
- Temp.:
- 25 °C
- Remarks on result:
- other: test substance fluorene - reference 1
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.57
- Temp.:
- 25 °C
- Remarks on result:
- other: test substance phenanthrene - reference 1 and reference 2
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.54
- Temp.:
- 25 °C
- Remarks on result:
- other: test substance anthracene - reference 1; reference 2: log Pow = 4.68
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.23
- Temp.:
- 25 °C
- Remarks on result:
- other: test substance fluoranthene - reference 2
- Details on results:
- The range of approx. 60 % of components of anthracene oil (< 50 ppm BaP) is between log Pow of approx. 4 and 5.2 with the estimated average of 4.5 - 4.6, best represented by phenanthrene.
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- weight of evidence
- Justification for type of information:
- REPORTING FORMAT FOR THE ANALOGUE APPROACH
1. HYPOTHESIS FOR THE ANALOGUE APPROACH
The source test materials are individual polycyclic aromatic hydrocarbons (PAH). Depending on size/molecular weight and state of condensation, physico-chemical and environmental properties can be different.
The target substance anthracene oil (< 50 ppm BaP, AOL) is composed of a broad range of PAH differing in size and degree of condensation. Physico-chemical and environmental properties of AOL will be characterised by the range of PAH that are components of AOL.
2. SOURCE AND TARGET CHEMICAL(S) (INCLUDING INFORMATION ON PURITY AND IMPURITIES)
Source chemicals are individual PAH. The specific analytical purity of individual chemicals is only specified for some of them (≥ 95 %). But all test materials are obtained from commercial sources and, if the analytical purity is not specified, they are described as being of the highest available commercial quality. Hence, the results reported are unambiguously related to the individual test substances.
The target material anthracene oil is a UVCB substance obtained from the distillation of coal tar having an approximate distillation range of 300 °C to 400 °C. It consists of a complex mixture of polycyclic aromatic hydrocarbons ranging in size from three- to four-ring fused aromatic systems. Major constituents are phenanthrene, anthracene, and fluoranthene amounting to approx. 40 - 60 % with carbazole as minor constituent (typical concentration ca. 4 %). Fraction of the 16 EPA PAH in GC analysis is ca. 50 to 60 % with benzo[a]pyrene < 50 ppm.
3. ANALOGUE APPROACH JUSTIFICATION
Properties of the target substance anthracene oil relevant for environmental fate and distribution will be determined by the properties of the PAH that are constituents of AOL. Under environmental conditions or during processing of the target substance, environmentally available or volatile components of AOL can be released. These will be PAH (see above). Distribution properties of these PAH will be specific for the environmental behaviour of AOL. Therefore, it is justified to use data determined for individual PAH that are constituents of AOL to characterise the environmental behaviour of anthracene oil itself. - Reason / purpose for cross-reference:
- read-across source
- Principles of method if other than guideline:
- Read-across to preceding entry:
Source test material: polycyclic aromatic hydrocarbons (PAH), generic mixture;
Reference: Miller et al. 1985, de Maagd et al. 1998 - Key result
- Type:
- log Pow
- Partition coefficient:
- ca. 4 - ca. 5.2
- Temp.:
- 25 °C
- pH:
- ca. 7 - ca. 7.5
- Remarks on result:
- other: the test results of the source substances are adopted as weight of evidence for the target substance anthracene oil
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.18
- Temp.:
- 25 °C
- Remarks on result:
- other: test substance fluorene
- Remarks:
- the test result of the source substance is adopted as weight of evidence for the target substance anthracene oil
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.57
- Temp.:
- 25 °C
- Remarks on result:
- other: test substance phenanthrene
- Remarks:
- the test result of the source substance is adopted as weight of evidence for the target substance anthracene oil
- Key result
- Type:
- log Pow
- Partition coefficient:
- 4.54
- Temp.:
- 25 °C
- Remarks on result:
- other: test substance anthracene; supplementary value: log Pow = 4.68
- Remarks:
- the test result of the source substance is adopted as weight of evidence for the target substance anthracene oil
- Key result
- Type:
- log Pow
- Partition coefficient:
- 5.23
- Temp.:
- 25 °C
- Remarks on result:
- other: test substance fluoranthene
- Remarks:
- the test result of the source substance is adopted as weight of evidence for the target substance anthracene oil
- Details on results:
- The range of approx. 60 % of components of anthracene oil (< 50 ppm BaP) is between log Pow of approx. 4 and 5.2 with the estimated average of 4.5 - 4.6, best represented by phenanthrene.
- Conclusions:
- Log Pow values of anthracene oil constituents extent from ca. 4 to ca. 5.2. This range of log Pow values characterises the environmental distribution properties of anthracene oil. The log Pow value of the marker substance phenanthrene (5.47) is considered to represent adequately the mean partition properties of the UVCB anthracene oil.
Referenceopen allclose all
Dead time of the HPLC system was 1.379 ± 0.004 min.
Retention times of reference substances were between 3.150 min (benzene) and 35.689 min (benzo[a]pyrene). Standard deviation for the six repeated HPLC runs were calculated to range from 0.0 (benzene) to 0.065 (benzo[a]pyrene). Capacity factors were computed between 1.2843 (benzene) and 24.8803 (benzo[a]pyrene). Regression equation was determined as log K = 0.2957 log Pow - 0.5196 (r² = 0.9827).
The HPLC chromatogram of the test substance showed 25 peaks with retention times between 3.56 and 33.28 min. Five peaks with relative areas > 5 % were used for evaluation. They contribute approx. 79 % of the total HPLC area under test conditions. Capacity factors for these peaks extended from 6.16 (log K 0.79) to 10.41 (log K 1.017). Log Pow values were calculated using the regression equation above.
Peak |
Parameter |
Criterion |
Found |
Assessment |
10 |
Range of determined log Pow values |
< 0.1 |
0.003 |
valid |
Value within Range of Reference Items |
2.10 - 6.35 |
4.428 |
valid |
|
11 |
Range of determined log Pow values |
< 0.1 |
0.003 |
valid |
Value within Range of Reference Items |
2.10 - 6.35 |
4.579 |
valid |
|
14 |
Range of determined log Pow values |
< 0.1 |
0.003 |
valid |
Value within Range of Reference Items |
2.10 - 6.35 |
4.971 |
valid |
|
15 |
Range of determined log Pow values |
< 0.1 |
0.003 |
valid |
Value within Range of Reference Items |
2.10 - 6.35 |
5.129 |
valid |
|
16 |
Range of determined log Pow values |
< 0.1 |
0.003 |
valid |
Value within Range of Reference Items |
2.10 - 6.35 |
5.199 |
valid |
As the evaluated peaks/substances contribute to 77.8% of the total area in the test substance chromatogram, these results are estimated to satisfactorily represent the total test substance. The log Pow of the test substance is therefore stated as range of 4.43 - 5.20. Based on their retention times, peaks 5, 10, 14, and 20 were allocated to the substances naphthalene, phenanthrene, fluoranthene, and chrysene.
Note: The GC analysis shows that two of the key constituents (Phenanthrene and Fluoranthene) account for about 32 %, while the total of relevant key components amounts to about 45 – 50 % of the injected sample. The composition confirms the dominant constituents from fluorene to fluoranthene/pyrene cover this Pow range.
Summary of n-octanol-water partition coefficients (as log Pow) for a range of PAH covering key components of anthracene oil (< 50 ppm BaP)
Substance |
CAS-No. |
log Pow |
Source |
Acenaphthene |
83-32-9 |
3.92 |
Miller et al. 1985 |
Fluorene |
86-73-7 |
4.18 |
Miller et al. 1985 |
Phenanthrene |
85-01-8 |
4.57 |
Miller et al. 1985 |
Anthracene |
120-12-7 |
4.54 |
Miller et al. 1985 |
Fluoranthene |
206-44-0 |
5.23 |
de Maagd et al. 1998 |
Pyrene |
129-00-0 |
5.18 |
Miller et al. 1985 |
Chrysene |
218-01-9 |
5.81 |
de Maagd et al. 1998 |
The substances labelled grey are relevant constituents present in anthracene oil. Their log Pow characterise the log Pow of anthracene oil and cover a range from ca. 4.2 to ca. 5.2.
Description of key information
A chemical analytical study (OECD 117) with anthracene oil (CCSG composite sample 07, CAS No. 90640-80-5) (anthracene oil with < 50 ppm BaP, AOL) confirms the result from a previous literature search: Relevant log Pow values range from ca. 4.4 to ca. 5.2, based on HPLC analysis.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 4.57
- at the temperature of:
- 25 °C
Additional information
In a standard study using the HPLC method (OECD 117), anthracene oil (CCSG composite sample 07, CAS No. 90640 -80 -5) was poorly soluble in the common solvent mixture (methanol/water, here: 75+25) and had to be dissolved in tetrahydrofuran (THF) before analysis. Five peaks with relative areas > 5 % were used for evaluation (peak 10, 11, 14, 15, 16). They contribute 77.3 % of the total HPLC area under test conditions. Log Pow values were determined to extend from ca. 4.43 to ca. 5.2. Therefore, the log Pow of the test substance is stated as range of 4.43 - 5.2. The weighted average value was 4.61.
Based on their retention times, peaks 5, 10, 14, and 20 were allocated to the substances naphthalene, phenanthrene, fluoranthene, and chrysene.
Note: The GC analysis shows that two of the key constituents (phenanthrene and fluoranthene) account for about 32 %, while the total of both substances amounts to about 47 % (peak area) in the HPLC analysis.
When evaluating independently determined log Pow values of PAH components of AOL, the range of log Pow values was found to coincide with the log Pow range determined in the HPLC analysis (from ca. 4.2 for fluorene to ca. 5.2 for fluoranthene and chrysene, Miller et al. 1985/de Maagd et al. 1998). The analysis confirms that the dominant constituents of AOL from fluorene to fluoranthene/pyrene cover the log Pow range observed in the HPLC study.
The log Pow value of 4.57, related to the marker substance phenanthrene (Miller et al. 1985/de Maagd et al. 1998), is considered to sufficiently represent the mean partition properties of the UVCB substance anthracene oil and is used for the chemical safety assessment.
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