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EC number: 202-311-9 | CAS number: 94-18-8
- 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
Acute Toxicity: dermal
Administrative data
- Endpoint:
- acute toxicity: dermal
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: 9.88E3 mg/kg; Estimation for LD50 for CAS 94-18-8
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- OECD QSAR Toolbox Version 3.3
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: predicted data
- Principles of method if other than guideline:
- The prediction is done using QSAR toolbox version 3.3
- GLP compliance:
- not specified
- Test type:
- standard acute method
Test material
- Reference substance name:
- Benzyl 4-hydroxybenzoate
- EC Number:
- 202-311-9
- EC Name:
- Benzyl 4-hydroxybenzoate
- Cas Number:
- 94-18-8
- Molecular formula:
- C14H12O3
- IUPAC Name:
- benzyl 4-hydroxybenzoate
- Details on test material:
- - Name of test material (as cited in study report): Benzyl 4-hydroxybenzoate
- Molecular formula: C14-H12-O3
- Molecular weight: 228.2458 g/mol
- Substance type: Organic
- Physical state: Solid
- SMILES:Oc1ccc(C(=O)OCc2ccccc2)cc1
Constituent 1
Test animals
- Species:
- rabbit
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- no data
Administration / exposure
- Type of coverage:
- occlusive
- Vehicle:
- not specified
- Details on dermal exposure:
- no data
- Duration of exposure:
- no data
- Doses:
- 9876.7001 mg/kg
- No. of animals per sex per dose:
- no data
- Control animals:
- not specified
- Details on study design:
- no data
- Statistics:
- no data
Results and discussion
- Preliminary study:
- no data
Effect levels
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 9 876.7 mg/kg bw
- Based on:
- test mat.
- Mortality:
- no data
- Clinical signs:
- other: no data
- Gross pathology:
- no data
- Other findings:
- no data
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: LD50
Estimation method: Takes average value from the 7 nearest neighbours
Domain logical expression:Result: In Domain
((((((((("a" or "b" or "c" or "d" or "e" ) and ("f" and ( not "g") ) ) and ("h" and ( not "i") ) ) and "j" ) and "k" ) and ("l" and ( not "m") ) ) and "n" ) and "o" ) and ("p" and "q" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Esters (Acute toxicity) AND Phenols (Acute toxicity) by US-EPA New Chemical Categories
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Aryl OR Benzyl OR Carboxylic acid ester OR Phenol by Organic Functional groups ONLY
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Aryl OR Benzyl OR Carboxylic acid ester OR Overlapping groups OR Phenol by Organic Functional groups (nested) ONLY
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Alcohol, olefinic attach [-OH] OR Aliphatic Carbon [CH] OR Aliphatic Carbon [-CH2-] OR Aromatic Carbon [C] OR Carbonyl, olefinic attach [-C(=O)-] OR Carbonyl, one aromatic attach [-C(=O)-] OR Ester, aliphatic attach [-C(=O)O] OR Hydroxy, aromatic attach [-OH] OR Miscellaneous sulfide (=S) or oxide (=O) OR Olefinic carbon [=CH- or =C<] OR Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA) ONLY
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Aromatic compound OR Carbonic acid derivative OR Carboxylic acid derivative OR Carboxylic acid ester OR Hydroxy compound OR Phenol by Organic functional groups, Norbert Haider (checkmol) ONLY
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds OR AN2 >> Nucleophilic addition to alpha, beta-unsaturated carbonyl compounds >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Schiff base formation OR AN2 >> Schiff base formation >> alpha, beta-Unsaturated Aldehydes OR AN2 >> Shiff base formation after aldehyde release OR AN2 >> Shiff base formation after aldehyde release >> Specific Acetate Esters OR Michael addition OR Michael addition >> Quinone type compounds OR Michael addition >> Quinone type compounds >> Quinone methides OR Radical OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA OR Radical >> Radical mechanism by ROS formation (indirect) or direct radical attack on DNA >> Organic Peroxy Compounds OR Radical >> ROS formation after GSH depletion OR Radical >> ROS formation after GSH depletion >> Quinone methides OR SN1 OR SN1 >> Alkylation after metabolically formed carbenium ion species OR SN1 >> Alkylation after metabolically formed carbenium ion species >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN1 >> Nucleophilic attack after carbenium ion formation OR SN1 >> Nucleophilic attack after carbenium ion formation >> Specific Acetate Esters OR SN2 OR SN2 >> Acylation OR SN2 >> Acylation >> Specific Acetate Esters OR SN2 >> Alkylation, direct acting epoxides and related OR SN2 >> Alkylation, direct acting epoxides and related >> Epoxides and Aziridines OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation OR SN2 >> Alkylation, direct acting epoxides and related after P450-mediated metabolic activation >> Polycyclic Aromatic Hydrocarbon Derivatives OR SN2 >> Nucleophilic substitution at sp3 Carbon atom OR SN2 >> Nucleophilic substitution at sp3 Carbon atom >> Specific Acetate Esters by DNA binding by OASIS v.1.3
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Michael addition AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals AND Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Arenes by DNA binding by OECD
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Acylation OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates OR Acylation >> P450 Mediated Activation to Isocyanates or Isothiocyanates >> Formamides OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Alkyl phenols OR Michael addition >> P450 Mediated Activation to Quinones and Quinone-type Chemicals >> Hydroquinones OR Michael addition >> Polarised Alkenes-Michael addition OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated amides OR Michael addition >> Polarised Alkenes-Michael addition >> Alpha, beta- unsaturated esters OR No alert found by DNA binding by OECD
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (original) ONLY
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as (!Undefined)Group All Lipid Solubility < 0.01 g/kg AND (!Undefined)Group C Surface Tension > 62 mN/m AND Group C Melting Point > 55 C by Skin irritation/corrosion Exclusion rules by BfR
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as Group C Aqueous Solubility < 0.0001 g/L by Skin irritation/corrosion Exclusion rules by BfR
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as Low (Class I) by Toxic hazard classification by Cramer (with extensions) ONLY
Domain logical expression index: "o"
Referential boundary: The target chemical should be classified as Not calculated by Hydrolysis half-life (pH 6.5-7.4) ONLY
Domain logical expression index: "p"
Parametric boundary:The target chemical should have a value of log Kow which is >= 3.03
Domain logical expression index: "q"
Parametric boundary:The target chemical should have a value of log Kow which is <= 4.45
Applicant's summary and conclusion
- Interpretation of results:
- practically nontoxic
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- Based on the QSAR prediction done for acute toxicity of Benzyl 4-hydroxybenzoate via dermal route, the LD50 value is estimated to be 9876.7001 mg/kg bw on rabbits. Thus it can be concluded that Benzyl 4-hydroxybenzoate is considered to be not classified as per criteria of CLP regulation.
- Executive summary:
Based on the QSAR prediction done for acute toxicity of Benzyl 4-hydroxybenzoate via dermal route, the LD50 value is estimated to be 9876.7001 mg/kg bw on rabbits. Thus it can be concluded that Benzyl 4-hydroxybenzoate is considered to be not classified as per criteria of CLP regulation.
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