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EC number: 237-525-1 | CAS number: 13826-35-2
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation
- Remarks:
- in vivo
- 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]: not sensitising; Estimation for Skin Sensitisation for CAS 13826-35-2
- Author:
- Sustainability Support Services (Europe) AB
- Year:
- 2 016
- Bibliographic source:
- SSS QSAR Prediction Team
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
- Type of study:
- not specified
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
In vivo test system
Test animals
- Species:
- guinea pig
- Strain:
- not specified
- Sex:
- not specified
- Details on test animals and environmental conditions:
- no data
Study design: in vivo (non-LLNA)
Inductionopen allclose all
- Vehicle:
- no data
- Concentration / amount:
- no data
Challengeopen allclose all
- Vehicle:
- no data
- Concentration / amount:
- no data
- No. of animals per dose:
- no data
- Details on study design:
- no data
- Challenge controls:
- no data
- Positive control substance(s):
- not specified
Results and discussion
In vivo (non-LLNA)
Results
- Reading:
- 1st reading
- Group:
- test chemical
- Clinical observations:
- not sensitising
- Remarks on result:
- other: Reading: 1st reading. Group: test group. Clinical observations: not sensitising.
Any other information on results incl. tables
The prediction was based on dataset comprised from the following descriptors: "Skin Sensitisation"
Estimation method: Takes mode value from the 5 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 ( not "k") ) ) and ("l" and ( not "m") ) ) and ("n" and ( not "o") ) ) and ("p" and "q" ) )
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 Alcohol AND Aryl AND Benzyl AND Ether by Organic Functional groups
Domain logical expression index: "c"
Referential boundary: The target chemical should be classified as Alcohol AND Aryl AND Benzyl AND Ether AND Overlapping groups by Organic Functional groups (nested)
Domain logical expression index: "d"
Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Oxygen, two aromatic attach [-O-] AND Aromatic Carbon [C] AND Hydroxy, aliphatic attach [-OH] AND Olefinic carbon [=CH- or =C<] AND Oxygen, two olefinic attach [-O-] by Organic functional groups (US EPA)
Domain logical expression index: "e"
Referential boundary: The target chemical should be classified as Alcohol AND Aromatic compound AND Diarylether AND Ether AND Hydroxy compound AND Primary alcohol by Organic functional groups, Norbert Haider (checkmol)
Domain logical expression index: "f"
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: "g"
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: "h"
Referential boundary: The target chemical should be classified as Inclusion rules not met by Skin irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "i"
Referential boundary: The target chemical should be classified as Ketones by Skin irritation/corrosion Inclusion rules by BfR
Domain logical expression index: "j"
Referential boundary: The target chemical should be classified as Not categorized by Repeated dose (HESS)
Domain logical expression index: "k"
Referential boundary: The target chemical should be classified as Allyl esters (Hepatotoxicity) Rank A OR Thiocarbamates/Sulfides (Hepatotoxicity) No rank by Repeated dose (HESS)
Domain logical expression index: "l"
Referential boundary: The target chemical should be classified as Non-Metals by Groups of elements
Domain logical expression index: "m"
Referential boundary: The target chemical should be classified as Halogens by Groups of elements
Domain logical expression index: "n"
Referential boundary: The target chemical should be classified as No Data by Ultimate biodeg
Domain logical expression index: "o"
Referential boundary: The target chemical should be classified as 1 to 10 days by Ultimate biodeg
Domain logical expression index: "p"
Parametric boundary:The target chemical should have a value of log Kow which is >= 0.676
Domain logical expression index: "q"
Parametric boundary:The target chemical should have a value of log Kow which is <= 4.68
Applicant's summary and conclusion
- Interpretation of results:
- not sensitising
- Remarks:
- Migrated information Criteria used for interpretation of results: EU
- Conclusions:
- The skin sensitisation effect of 3-Phenoxybenzyl alcohol in guinea pig was estimated using QSAR Toolboox version 3.3
The test substance 3-Phenoxybenzyl alcohol was estimated to be non-sensitising to skin of guinea pig - Executive summary:
The skin sensitisation effect of 3-Phenoxybenzyl alcoholin guinea pig was estimated using QSAR Toolboox version 3.3
The test substance 3-Phenoxybenzyl alcoholwas estimated to be non-sensitising to skin of guinea pig. Considering the CLP criteria for classification of substances, it is concluded that 3-Phenoxybenzyl alcoholis likely to be non-classified as a skin sensitiser.
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