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Diss Factsheets
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EC number: 700-862-4 | CAS number: 42797-18-2
- 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
Boiling point
Administrative data
Link to relevant study record(s)
- Endpoint:
- boiling point
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction from a well-known and acknowledged tool. See below under ''attached background material section' for QPRF containing methodology and domain evaluation details
- Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
- Principles of method if other than guideline:
- As the test substance is a mono-constituent, the boiling point was predicted for the main constituent using the adapted Stain and Brown (1994) method and SMILES as the input parameter.
- GLP compliance:
- no
- Type of method:
- other: QSAR prediction
- Specific details on test material used for the study:
- The bioconcentration factor (BCF) values were determined for the main constituent using SMILES code as the input parameter:
2-(4-Phenylbenzoyl)benzoic acid (PBBA): OC(=O)c1c(C(=O)c2ccc(c3ccccc3)cc2)cccc1 - Key result
- Boiling pt.:
- 485.59 °C
- Remarks on result:
- other: predicted using MPBPVP v1.44
- Conclusions:
- Using the adapted Stain and Brow method, the BP value of the test substance was predicted to be 485.59°C.
- Executive summary:
The boiling point (BP) value for the test substance, pBBA was predicted using the using the adapted Stain and Brown (1994) method of the MPBPWIN v1.44 program (EPI SuiteTMv4.11). The test substance is a mono-constituent; therefore, the BP value was predicted for the main constituent using SMILES codes as the input parameter. Using the adapted Stain and Brow method, the BP value of the test substance was predicted to be 485.59°C (US EPA, 2019), indicating a high boiling point.Since the BP value is above the cut-off beyond which the chances of overestimation increase, the predicted BP value is considered to be less accurate leading to a certain degree of uncertainty. However, the uncertainty in the BP prediction can be considered to be lowered to an extent given that, the prediction from another QSAR model, i.e., the Consensus model of T.E.S.T. v.4.2, resulted in BP value in the same range of i.e., 433.32 °C. Therefore, overall, theBP prediction for the test substance using MPBPVP model of EPI SuiteTMcan be considered to be reliable with low to moderate confidence.
Reference
Details on results:
Experimental Database Structure Match: no data | ||
Experimental Database Structure Match: no data | ||
SMILES : OC(=O)c1c(C(=O)c2ccc(c3ccccc3)cc2)cccc1 | MW | MW |
CHEM : | ID | 959.17 |
MOL FOR: C20 H14 O3 | ||
MOL WT : 302.33 | ||
------------------------ SUMMARY MPBPWIN v1.44 -------------------- | BP | BP |
OD | >226.85 °C | |
Boiling Point: 485.59 deg C (Adapted Stein and Brown Method) | ||
Melting Point: 349.84 deg C (Adapted Joback Method) | ||
Melting Point: 169.87 deg C (Gold and Ogle Method) | ||
Mean Melt Pt : 259.86 deg C (Joback; Gold,Ogle Methods) | ||
Selected MP: 205.87 deg C (Weighted Value) | ||
Vapor Pressure Estimations (25 deg C): | ||
(Using BP: 485.59 deg C (estimated)) | ||
(Using MP: 231.00 deg C (user entered)) | ||
VP: 9.39E-012 mm Hg (Antoine Method) | ||
: 1.25E-009 Pa (Antoine Method) | ||
VP: 3.86E-010 mm Hg (Modified Grain Method) | ||
: 5.15E-008 Pa (Modified Grain Method) | ||
VP: 1.23E-009 mm Hg (Mackay Method) | ||
: 1.64E-007 Pa (Mackay Method) | ||
Selected VP: 3.86E-010 mm Hg (Modified Grain Method) |
|
|
: 5.15E-008 Pa (Modified Grain Method) |
|
|
Subcooled liquid VP: 6.34E-008 mm Hg (25 deg C, Mod-Grain method) |
|
|
: 8.45E-006 Pa (25 deg C, Mod-Grain method) |
|
|
|
|
|
-------+-----+--------------------+----------+--------- |
|
|
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE |
Groups present in training set |
|
-------+-----+--------------------+----------+--------- |
|
|
Group | 1 | >C=O (nonring) | 71.53 | 71.53 |
|
|
Group | 1 | -COOH (acid) | 169.83 | 169.83 |
|
|
Group | 13 | CH (aromatic) | 28.53 | 370.89 |
|
|
Group | 3 | -C (aromatic) | 30.76 | 92.28 |
|
|
Group | 2 | C (3a aromatic) | 45.46 | 90.92 |
|
|
* | | Equation Constant | | 198.18 |
|
|
=============+====================+==========+========= |
|
|
RESULT-uncorr| BOILING POINT in deg Kelvin | 993.63 |
|
|
RESULT- corr | BOILING POINT in deg Kelvin | 758.75 |
|
|
| BOILING POINT in deg C | 485.59 |
|
|
------------------------------------------------------- |
||
-------+-----+--------------------+----------+--------- | ||
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE | Groups present in training set | |
-------+-----+--------------------+----------+--------- | ||
Group | 1 | >C=O (nonring) | 61.20 | 61.20 | ||
Group | 1 | -COOH (acid) | 155.50 | 155.50 | ||
Group | 13 | CH (aromatic) | 8.13 | 105.69 | ||
Group | 3 | -C (aromatic) | 37.02 | 111.06 | ||
Group | 2 | C (3a aromatic) | 37.02 | 74.04 | ||
* | | Equation Constant | | 122.50 | ||
=============+====================+==========+========= | ||
RESULT | MELTING POINT in deg Kelvin | 629.99 | ||
RESULT-limit| MELTING POINT in deg Kelvin | 623.00 | ||
| MELTING POINT in deg C | 349.84 | ||
------------------------------------------------------- |
Description of key information
The boiling point was determined using the MPBPWIN v.1.44 model of EPI SuiteTM v.4.11 (US EPA, 2019).
Key value for chemical safety assessment
- Boiling point at 101 325 Pa:
- 485.59 °C
Additional information
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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