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EC number: 284-557-7 | CAS number: 84929-79-3 Extractives and their physically modified derivatives such as tinctures, concretes, absolutes, essential oils, oleoresins, terpenes, terpene-free fractions, distillates, residues, etc., obtained from Styrax benzoin, Styracaceae.
- 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
Endpoint summary
Administrative data
Description of key information
Key value for chemical safety assessment
Skin sensitisation
Link to relevant study records
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Justification for type of information:
- The study was conducted before the requirement of LLNA method was mandated.
- Qualifier:
- equivalent or similar to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- GLP compliance:
- not specified
- Type of study:
- Freund's complete adjuvant test
- Justification for non-LLNA method:
- The study was conducted before the requirement of LLNA method was mandated.
- Species:
- guinea pig
- Sex:
- male/female
- Vehicle:
- other: acetone
- Concentration / amount:
- 10% w/w
- Vehicle:
- other: acetone
- Concentration / amount:
- 10% w/w
- No. of animals per dose:
- 10
- Positive control substance(s):
- not specified
- Key result
- Group:
- test chemical
- Dose level:
- 10%
- Remarks on result:
- positive indication of skin sensitisation
- Key result
- Group:
- negative control
- Dose level:
- 0%
- Remarks on result:
- no indication of skin sensitisation
- Key result
- Group:
- positive control
- Dose level:
- 10%
- Remarks on result:
- positive indication of skin sensitisation
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- Under the study conditions, the test substance is considered to be weak to moderate skin sensitiser in guineapigs.
- Executive summary:
A study was conducted to determine the skin sensitisation potential according to the Modified Freund's Complete Adjuvant test method. The test substance was applied at 10% in acetone in both induction as well as challenge phases. Under the study conditions, the test substance is considered to be weak to moderate skin sensitiser in guineapigs (Bickers, 2005).
- Endpoint:
- skin sensitisation: in vivo (non-LLNA)
- Type of information:
- experimental study
- Adequacy of study:
- weight of evidence
- Reliability:
- 4 (not assignable)
- Rationale for reliability incl. deficiencies:
- secondary literature
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 406 (Skin Sensitisation)
- GLP compliance:
- not specified
- Type of study:
- Freund's complete adjuvant test
- Justification for non-LLNA method:
- The study was conducted before the requirement of LLNA was mandated.
- Species:
- guinea pig
- Sex:
- male/female
- Vehicle:
- other: acetone
- Concentration / amount:
- 3%
- Vehicle:
- other: acetone
- Concentration / amount:
- 10%
- Vehicle:
- other: acetone
- Concentration / amount:
- 3%
- Vehicle:
- other: acetone
- Concentration / amount:
- 10%
- Positive control substance(s):
- not specified
- Key result
- Group:
- test chemical
- Dose level:
- 3% and 10%
- Remarks on result:
- other: weak sensitisation effects, no further detail provided
- Key result
- Group:
- negative control
- Dose level:
- 0%
- Remarks on result:
- other: no details provided
- Key result
- Group:
- positive control
- Dose level:
- No details
- Remarks on result:
- other: no details provided
- Endpoint:
- skin sensitisation, other
- Remarks:
- Derek Nexus v6.0.1 profiling
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE : Derek Nexus
2. MODEL (incl. version number): version 6.0.1
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Constituent 1 (p-coumaryl cinnamate): Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1
Constituent 2 (cinnamic acid): C1=CC=C(C=C1)C=CC(=O)O
Constituent 3 (coniferyl cinnamate): COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: skin sensitisation
The alert has demonstrated the following predictive performance:
1) Cronin and Basketter data set: 1 compound activates this alert of which 0 are reported positive (po
sitive predictivity: 0%)
2) Gerberick et al data set: 0 compounds activate this alert
3) Contact Dermatitis data set: 0 compounds activate this alert
1) A collection of guinea pig maximisation test data for 216 compounds from the following reference:
Cronin MTD and Basketter DA. Multivariate QSAR analysis of a skin sensitization database. SAR
and QSAR in Environmental Research, 1994, 2, 159-179, available at "http://dx.doi.org/10.1080/1
0629369408029901".
2) A collection of local lymph node assay data for 318 compounds derived from the following refer
ences: (i) Gerberick GF, Ryan CA, Kern PS, Schlatter H, Dearman RJ, Kimber I, Patlewicz GY and
Basketter DA. Compilation of historical local lymph node data for evaluation of skin sensitization alte
rnative methods. Dermatitis, 2005, 16, 157-202. Downloaded from "http://www.inchemicotox.org/result
s/" (3 September 2010); (ii) Kern PS, Gerberick GF, Ryan CA, Kimber I, Aptula A and Basketter DA.
Local lymph node data for the evaluation of skin sensitization alternatives: a second compilation. D
ermatitis, 2010, 21, 8-32, available at "http://dx.doi.org/10.2310/6620.2009.09038".
3) A collection of local lymph node assay data for 137 compounds published in Contact Dermatitis
which have been extracted from Vitic Nexus (13 September 2012).
In assessing predictive performance, it should be noted that:
- Mammalian skin sensitisation predictions in Derek associated with a reasoning level of equivocal or
above have been considered positive;
- Predictions do not take into account (i) the tautomeric forms of compounds or (ii) the individual
components of mixtures;
- Compounds have been considered positive for skin sensitisation if they have been classified as ex
treme, strong or moderate sensitisers;
- Compounds classified as weak sensitisers have been excluded from the analysis;
- No account has been taken of other skin sensitisation alerts which may also be present in some
compounds;
- Information from the data sets may have been used previously as supporting evidence for the
derivation of some alerts;
- Some compounds may be present in more than one of the data sets analysed.
5. APPLICABILITY DOMAIN
The test substance was found to fall in the applicability domain of this method and results are
adequate for the purpose of classification and labeling and/or risk assessment. - Qualifier:
- according to guideline
- Guideline:
- other: ECHA REACH Guidance on QSARs and grouping of chemicals (R.6)
- GLP compliance:
- no
- Key result
- Run / experiment:
- other: Constituent 1 (p-coumaryl cinnamate)
- Parameter:
- other: skin sensitisation in mammal
- Remarks on result:
- other: alerts identified (439 substituted phenol and 481 alpha beta unsaturated ester), moderate sensitiser
- Key result
- Run / experiment:
- other: Constituent 2 (cinnamic acid)
- Parameter:
- other: Skin sensitisation in mammal
- Remarks on result:
- other: non-sensitiser (misclassified or unclassified features)
- Key result
- Run / experiment:
- other: Constituent 3 (cinnamyl cinnamate)
- Parameter:
- other: skin sensitisation in mammal
- Remarks on result:
- other: alerts identified (481 alpha beta unsaturated ester and 845 1,2-dihydroxybenzene derivative), moderate sensitiser
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- DEREK NEXUS tool v6.0.1 prediction for the major constituents of the test substance was performed in order to identify structural alerts related to skin sensitisation. The profiling indicated equivocal results.
- Executive summary:
DEREK NEXUS tool v6.0.1 prediction for the three major constituents of the test substance was performed in order to identify structural alerts related to skin sensitisation. The profiling indicated two constituents to be moderate sensitiser and one constituent to be non-sensitiser (Lhasa Ltd., 2019).
- Endpoint:
- skin sensitisation, other
- Remarks:
- Skin Sensitization model (CAESAR) 2.1.6 profiling
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- 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 adequate and reliable documentation / justification
- Justification for type of information:
- 1. SOFTWARE : Skin Sensitization model CAESAR
2. MODEL (incl. version number): version 2.1.6
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
Constituent 1 (p-coumaryl cinnamate): Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1
Constituent 2 (cinnamic acid): C1=CC=C(C=C1)C=CC(=O)O
Constituent 3 (coniferyl cinnamate): COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: skin sensitisation
Accuracy: accuracy of prediction for similar molecules found in the training set is good.
Concordance for similar molecules: similar molecules found in the training set have experimental values that agree with the predicted
value.
Model descriptor's range check: descriptors for this compound have values inside the descriptor range of the compounds of the
training set.
Atom centered fragments similarity check: all atom centered fragment of the compound have been found in the compounds of the training
set.
5. APPLICABILITY DOMAIN
The test substance was found to fall in the applicability domain of this method and results are
adequate for the purpose of classification and labeling and/or risk assessment. - Qualifier:
- according to guideline
- Guideline:
- other: ECHA REACH Guidance on QSARs and grouping of chemicals (R.6)
- GLP compliance:
- no
- Key result
- Run / experiment:
- other: Constituent 1 (p-coumaryl cinnamate)
- Parameter:
- other: skin sensitisation
- Remarks on result:
- other: sensitiser
- Key result
- Run / experiment:
- other: Constituent 2 (cinnamic acid)
- Parameter:
- other: skin sensitisation
- Remarks on result:
- other: sensitiser
- Key result
- Run / experiment:
- other: Constituent 3 (coniferyl cinnamate)
- Parameter:
- other: skin sensitisation
- Remarks on result:
- other: sensitiser
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- The profiling indicated all three constituents to be sensitisers
- Executive summary:
VEGA CAESAR tool v2.1.6 prediction for the three major constituents of the test substance was performed in order to identify structural alerts related to skin sensitisation. The profiling indicated all three constituents to be sensitisers (VEGA-QSAR, 2019).
Referenceopen allclose all
Endpoint conclusion
- Endpoint conclusion:
- adverse effect observed (sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
- Additional information:
Skin sensitisation:
Experimental data
Consitituent 2 (cinnamic acid):
A study was conducted to determine the skin sensitisation potential according to the Modified Freund's Complete Adjuvant test method. The test substance was applied at 10% in acetone in both induction as well as challenge phases. Under the study conditions, the test substance is considered to be weak to moderate skin sensitiser in guineapigs (Bickers, 2005).
Constituent 4 (cinnamyl cinnamate):
A study was conducted to determine the skin sensitisation potential according to the Modified Freund's Complete Adjuvant test method. The test substance was applied at 3 or 10% in acetone in both induction as well as challenge phases. Under the study conditions, the test substance is considered to be weak skin sensitiser in guineapigs (Bickers, 2005).
QSAR data
DEREK NEXUS prediction for three major constituents (p-coumaryl cinnamate, cinnamic acid and coniferyl cinnamate):
DEREK NEXUS tool v6.0.1 prediction for the three major constituents of the test substance was performed in order to identify structural alerts related to skin sensitisation. The profiling indicated two constituents to be moderate sensitiser and one constituent to be non-sensitiser (Lhasa Ltd., 2019).
VEGA CAESAR tool v2.1.6 prediction for the three major constituents of the test substance was performed in order to identify structural alerts related to skin sensitisation. The profiling indicated all three constituents to be sensitisers (VEGA-QSAR, 2019).
Overall, based on the available evidence from in silico (prediction from DEREK NEXUS v6.0.1 and VEGA-CAESAR 2.1.6) together with in vivo studies on four major constituents (which constitutes more than 96% of the composition), the test substance was overall concluded to be moderately sensitising to skin.
Justification for classification or non-classification
Therefore, based on the available weight of evidence from in silico and in vivo studies with the four major constituents of the substance (which constitutes more than 96% of the composition), the test substance warrants Skin sens. 1B classification for skin sensitisation according to EU CLP (Regulation 1272/2008/EC) criteria.
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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