Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 237-525-1 | CAS number: 13826-35-2
Acute Toxicity: oral
Administrative data
- Endpoint:
- acute toxicity: oral
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Data is from QSAR Toolbox Version 3.3
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: Predicted data
- Title:
- [R]: 1.37E3 mg/kg; Estimation for LD50 for CAS 13826-35-2
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- Prediction using OECD QSAR Toolbox 3.3.
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- other: The prediction is done using QSAR Toolbox version 3.3
- Principles of method if other than guideline:
- The prediction is done using QSAR Toolbox version 3.3
- GLP compliance:
- not specified
- Limit test:
- no
Test material
- Reference substance name:
- 3-phenoxybenzylic alcohol
- EC Number:
- 237-525-1
- EC Name:
- 3-phenoxybenzylic alcohol
- Cas Number:
- 13826-35-2
- Molecular formula:
- C13H12O2
- IUPAC Name:
- (3-phenoxyphenyl)methanol
- Details on test material:
- - Name of test material (as cited in study report): 3-Phenoxybenzyl alcohol
- Molecular formula (if other than submission substance): C13H12O2
- Molecular weight (if other than submission substance): 200.23318 g/mol
- Smiles notation (if other than submission substance): C1=CC=C(C=C1) OC2=CC=CC (=C2) CO
- InChl (if other than submission substance): InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9, 14H, 10H2
- Substance type: Organic
- Physical state: liquid
Constituent 1
Test animals
- Species:
- rat
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals or test system and environmental conditions:
- no data
Administration / exposure
- Route of administration:
- oral: unspecified
- Vehicle:
- not specified
- Details on oral exposure:
- no data
- Doses:
- no data
- 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
Effect levels
- Sex:
- not specified
- Dose descriptor:
- LD50
- Effect level:
- 1 369.803 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 5 nearest neighbours
Domain logical expression:Result: In Domain
(((((((("a" and ("b" and ( not "c") ) ) and ("d" and ( not "e") ) ) and ("f" and ( not "g") ) ) and "h" ) and ("i" and ( not "j") ) ) and ("k" and ( not "l") ) ) and "m" ) and ("n" and "o" ) )
Domain logical expression index: "a"
Referential boundary: The target chemical should be classified as Benzyl Alcohols by Aquatic toxicity classification by ECOSAR
Domain logical expression index: "b"
Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by DPRA Cysteine peptide depletion
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as High reactive OR High reactive >> Activated haloarenes by DPRA Cysteine peptide depletion
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as No alert found by DNA binding by OASIS v.1.3
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as AN2 OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds OR AN2 >> Michael-type addition on alpha, beta-unsaturated carbonyl compounds >> Four- and Five-Membered Lactones OR SN2 OR SN2 >> Alkylation, ring opening SN2 reaction OR SN2 >> Alkylation, ring opening SN2 reaction >> Four- and Five-Membered Lactones by DNA binding by OASIS v.1.3
Domain logical expression index: "f"
Referential boundary: The target chemical should be classified as No alert found by Protein binding by OASIS v1.3
Domain logical expression index: "g"
Referential boundary: The target chemical should be classified as Nucleophilic addition OR Nucleophilic addition >> Addition to carbon-hetero double bonds OR Nucleophilic addition >> Addition to carbon-hetero double bonds >> Ketones by Protein binding by OASIS v1.3
Domain logical expression index: "h"
Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis ONLY
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as Non binder, impaired OH or NH2 group OR Non binder, non cyclic structure OR Strong binder, OH group by Estrogen Receptor Binding
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as Discrete chemical by Substance Type ONLY
Domain logical expression index: "n"
Parametric boundary:The target chemical should have a value of log Kow which is >= 2.31
Domain logical expression index: "o"
Parametric boundary:The target chemical should have a value of log Kow which is <= 3.45
Applicant's summary and conclusion
- Interpretation of results:
- Toxicity Category IV
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The median lethal dose (LD50) value of the test substance 3-Phenoxybenzyl alcohol in rats was estimated to be 1369.8034 mg/kg bw.
- Executive summary:
The acute toxicity of 3-Phenoxybenzyl alcohol by oral route was estimated using QSAR Toolboox version 3.3
The median lethal dose (LD50) value of the test substance 3-Phenoxybenzyl alcohol in rats was estimated to be 1369.8034 mg/kg bw. Considering the CLP Criteria for classification of the substance, it is concluded that 3-Phenoxybenzyl alcohol is classified for acute oral toxicity Category IV to rat.
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