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EC number: 946-573-9 | 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:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.87
- Remarks on result:
- other: PH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 1.87 is cited for benzoic acid.
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.97
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 3.97 is cited for benzyl benzoate.
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Study period:
- run on 2017-12-08
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification
- Justification for type of information:
- QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- QSAR estimation
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Input:
SMILES : Oc2ccc(cc2OC)C=CCOC(=O)c1ccccc1
CAS: 4159-29-9 - Type:
- log Pow
- Partition coefficient:
- 3.65
- Remarks on result:
- other: pH and temperature not reported
- Conclusions:
- Log Kow = 3.65 (estimated by QSAR)
- Executive summary:
The partition coefficient of the constituent was estimated using the recommended QSAR model KOWWIN v1.68, based on Atom/Fragment Contribution (AFC) method. The constituent is within the applicability domain of the model (MW, descriptors).
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- -0.31
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of -0.31 is cited for ethanol.
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Remarks:
- EPIsuite QSAR internal experimental database
- Adequacy of study:
- supporting study
- Study period:
- 1995
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: EPIsuite QSAR internal experimental database
- Justification for type of information:
- Data come from EPIsuite QSAR internal experimental database. There is also a secondary source that support this result. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Principles of method if other than guideline:
- No data.
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.64
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- experimental data
- Details on results:
- This result is supported by 1 secondary source:
2,32 (QSAR estimation KOWWIN v1.68) - Executive summary:
The EPISuite QSAR internal experimental database provides, as secondary source, some physico-chemical properties. A partition coefficient of 2.64 is cited for ethyl benzoate.
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 1.37
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 1.37 is cited for vanillin.
- Endpoint:
- partition coefficient
- Type of information:
- not specified
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- data from handbook or collection of data
- Justification for type of information:
- Data come from an online compilation using secondary data sources. There is no experimental study reference, however data is cited in the database as peer reviewed, and recommended in ECHA Guidance on information requirements. Therefore it is considered as reliable, but with restrictions due to lack of details.
- Reason / purpose for cross-reference:
- reference to other study
- Principles of method if other than guideline:
- No data.
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.04
- Remarks on result:
- other: pH and temperature not reported
- Remarks:
- Experimental data
- Executive summary:
The HSDB database provides, as secondary source, some physico-chemical properties. A partition coefficient of 3.04 is cited for isoeugenol.
- Endpoint:
- partition coefficient
- Data waiving:
- study technically not feasible
- Justification for data waiving:
- other:
- Justification for type of information:
- The test item is a complex substance for which only a part of the composition has been clearly identified due to technical issues. The application of the standard methods is limited due to technical issues and limited knowledge of composition of the substance.
Indeed, GLP studies according to OECD 117 have been conducted on other substances belonging to the same group of substance (UVCB sub-type 3, where the source is biological and the process is refinement, such as : exudates, resinoids and concretes that are well-known to be very difficult to analytically assess). These studies showed that this method was not appropriate for such complex substances (the study lead to one peak or to a significant part of the substance with a log Kow < 0.3 while the substance was not soluble in water). In addition, % Area is not necessarily correlated to absolute concentration in the substance if UV detection is used. Therefore we cannot guarantee the repartition of the logPow in the composition of the substance and that the results obtained by HPLC/UV-DAD are representative of the whole substance.
Moreover, the physical state, the limited knowledge on the composition of the substance and the diverse nature of the constituents of the substance lead to technical issues to quantify the substance dissolved in water or in octanol media (GC or HPLC do not allow to detect the totality of the test item constituents). Then OCDE 107 and 123 are also considered as not appropriate.
Therefore conventional standard tests for partition coefficient endpoint intended for single substances are considered as not appropriate for such complex substances. That is why the test has been waived for the registered substance.
Referenceopen allclose all
Temperature and pH values are not considered in this model.
The estimation is based on the non-ionised form of the molecule.
Log Kow(version 1.68 estimate): 3.65
SMILES : Oc2ccc(cc2OC)C=CCOC(=O)c1ccccc1
MOL FOR: C17 H16 O4
MOL WT : 284.31
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
1 |
-CH3 [aliphatic carbon] |
0.5473 |
0.5473 |
Frag |
1 |
-CH2- [aliphatic carbon] |
0.4911 |
0.4911 |
Frag |
2 |
=CH- or =C< [olefinc carbon] |
0.3836 |
0.7672 |
Frag |
12 |
Aromatic Carbon |
0.2940 |
3.5280 |
Frag |
1 |
-OH [hydroxy, aromatic attach] |
-0.4802 |
-0.4802 |
Frag |
1 |
-O- [oxygen, one aromatic attach] |
-0.4664 |
-0.4664 |
Frag |
1 |
-C(=O)O [ester, aromatic attach] |
-0.7121 |
-0.7121 |
Frag |
1 |
Ring reaction -> alkyloxy ortho to -OH |
-0.2560 |
-0.2560 |
Constante |
|
Equation Constant |
|
0.2290 |
Log Kow = 3.6479
The molecular weight of the test substance is 284,31 g/mol, hence within the estimation domain of the validation set (27.03 -991.15 g/mol), all the functional groups are included in the list of descriptors, and the occurence of each fragment is below the maximum number in the training/validation sets (Appendix D).
|
|
TRAINING SET |
VALIDATION SET |
||
SET Fragment descriptor |
COEFF |
MAX |
NUMBER |
MAX |
NUMBER |
-CH3 [aliphatic carbon] |
0.5473 |
13 |
1401 |
20 |
7413 |
-CH2- [aliphatic carbon] |
0.4911 |
18 |
1083 |
28 |
7051 |
=CH- or =C< [olefinc carbon] |
0.3836 |
10 |
239 |
10 |
1847 |
Aromatic Carbon |
0.2940 |
24 |
1790 |
30 |
8792 |
-OH [hydroxy, aromatic attach] |
-0.4802 |
3 |
193 |
4 |
611 |
-O- [oxygen, one aromatic attach] |
-0.4664 |
3 |
203 |
5 |
1770 |
-C(=O)O [ester, aromatic attach] |
-0.7121 |
2 |
88 |
2 |
414 |
|
|
TRAINING SET
|
VALIDATION SET |
||
CORRECTION FACTOR DESCRIPTOR |
COEFF |
MAX |
NUMBER |
MAX |
NUMBER |
Ring reaction -> alkyloxy ortho to -OH |
-0.2560 |
2 |
7 |
4 |
40 |
Temperature and pH not specified
Description of key information
No range of logKow representative of the substance can be determined (neither with an experimental approach nor with an literarute data / estimation approach)
Key value for chemical safety assessment
Additional information
No study was conducted on the substance itself.
The test item is a complex substance for which only a part of the composition has been clearly identified due to technical issues. The application of the standard methods is limited due to technical issues and limited knowledge of composition of the substance.
Indeed, GLP studies according to OECD 117 have been conducted on other substances belonging to the same group of substance (UVCB sub-type 3, where the source is biological and the process is refinement, such as : exudates, resinoids and concretes that are well-known to be very difficult to analytically assess). These studies showed that this method was not appropriate for such complex substances (the study lead to one peak or to a significant part of the substance with a log Kow < 0.3 while the substance was not soluble in water). In addition, % Area is not necessarily correlated to absolute concentration in the substance if UV detection is used. Therefore we cannot guarantee the repartition of the logPow in the composition of the substance and that the results obtained by HPLC/UV-DAD are representative of the whole substance.
Moreover, the physical state, the limited knowledge on the composition of the substance and the diverse nature of the constituents of the substance lead to technical issues to quantify the substance dissolved in water or in octanol media (GC or HPLC do not allow to detect the totality of the test item constituents). Then OCDE 107 and 123 are also considered as not appropriate.
Therefore conventional standard tests for partition coefficient endpoint intended for single substances are considered as not appropriate for such complex substances. That is why the test has been waived for the registered substance.
Anyway, we considered the literature data and QSAR estimations on known constituents of the substance when possible.
Seven known constituents of the substance are ranging between -0.31 and 3.97 (peer reviewed literature data and QSAR) :
- coniferyl benzoate log Kowca. 3.65 (EPISuite- KowWIN v1.68),
- benzoic acid log Kow ca 1.87,
- vanillin logKow ca 1.37.
- benzyl benzoate logKow ca 3.97,
- ethanol logKow ca -0.31,
- ethyl benzoate log Kow ca. 2.64,
- isoeugenol log Kow ca. 3.04.
However, only a range of logKow on a limited part of the composition of the substance, not representative of the whole substance, can be provided using peer reviewed literature data and QSAR estimations.
Therefore it is considered that no range, representative of the whole substance, can be determined for this substance (neither with an experimental approach nor with an literature data / estimation approach).
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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