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Diss Factsheets
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EC number: 252-512-0 | CAS number: 35325-02-1
- 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
Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation, other
- Remarks:
- QSAR Toolbox gives a Qualitative prediction of skin sensitization . The data used in the prediction is selected from the following database: skin sensitization database (Mouse lymph node assay)
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: Acceptable , well documented software
- Justification for type of information:
- The QSAR Toolbox is a software intended to be used by governments, the chemical industry and other stakeholders to fill gaps in (eco-)toxicity data needed for assessing the hazards of chemicals. The Toolbox incorporates information and tools from various sources into a logical workflow.
Data source
Reference
- Reference Type:
- publication
- Title:
- QSAR toolbox version 2.3
- Author:
- Copyright 2012 Organisation for Economic Co-operation and Development & European Chemicals Agency
- Year:
- 2 012
- Bibliographic source:
- http://www.qsartoolbox.org/
Materials and methods
Test guidelineopen allclose all
- Guideline:
- other: REACH guidance on QSAR R6 May 2008
- Guideline:
- other: REACH chapter R 7A -endpoint specific guidance
- Principles of method if other than guideline:
- QSAR Toolbox gives a Qualitative prediction of skin sensitization .
The data used in the prediction is selected from the following database: skin sensitization database (Mouse lymph node assay) - Type of study:
- other: QSAR /read across miodeled data
Test material
- Reference substance name:
- N-(2-hydroxypropyl)benzenesulphonamide
- EC Number:
- 252-512-0
- EC Name:
- N-(2-hydroxypropyl)benzenesulphonamide
- Cas Number:
- 35325-02-1
- Molecular formula:
- C9H13NO3S
- IUPAC Name:
- N-(2-hydroxypropyl)benzenesulphonamide
- Test material form:
- liquid: viscous
Constituent 1
In vivo test system
Test animals
- Species:
- other: READ Across
Study design: in vivo (non-LLNA)
- Details on study design:
- DEFINING THE ENDPOINTS
- Qualitative prediction of skin sensitisation
- endpoint quality and variability: the data are taken from: skin sensitization II ECETOC
- endpoint unit: dimensional
- endpoint variabel: skin sensitisation
- experimental protocol: in vitro skin sensitisation
DEFINING THE ALGORITHM
- type of model: categorical
- descriptor selection: expertise
- descriptors: log Kow
DESCRIPTION OF APPLICABILITY DOMAIN
Applicability domain
The target chemical FALLS within applicability domain.
REFERENTIAL BOUNDARY .
The target chemical should be classified as NO alerts found by Protein binding by OASIS v1.2
PARAMETRIC BOUNDARY
The target chemical should have a value of log Kow which is <=0.35
The target chemical should have a value of log Kow which is >=0.24
DEFINING GOODNESS OF FIT AND ROBUSTNESS
- chemicals of training set available in appendix
- statistics of goodness of fit: P=0.500
MECHANISTIC INTERPRETATION
- There has no alert being identified for the target in terms of Protein binding by OASIS v1.2.
Results and discussion
In vivo (LLNA)
Results
- Key result
- Parameter:
- EC3
- Remarks on result:
- no indication of skin sensitisation based on QSAR/QSPR prediction
Any other information on results incl. tables
Prediction approach: read across among category members. Only chemicals having experimental data are listed in the category.
- calculationn approach: Taking highest mode value from the 5 nearest neighbours
- descriptor: log Kow N-n-(2-hydroxypropyl)benzenesulphoneamide :0.28
- 211 value(s) for 211 chemical(s)
- predicted value "skin sensitization= negative" corresponds to on the scale of "negative, on the scale negative and positive".
- uncertainty of prediction: Prediction confidence: P=0.500 of56 neighbours' data points have experimental value equal to prediction "Negative"
- The target chemical is classified as sulfone and arene by Organicfunctional groups. There has no alert being identified for the target in terms of Protein binding by OASIS v1.2
Endpoint |
descriptor |
Chemical name |
|
skin Sensitisation II ECETOC |
Log Kow | ||
Target Chemical |
0.28 | ||
Cat member nr 1 | Negative | 0.28 | Isopropanol |
Cat member nr 2 | Positive | 0.24 | m-aminophenol |
Cat member nr 3 | Positive | 0.338 | 4(propane-1,3diylbis(oxy)bisbenzene-1,3 diamine tetrahydrochloride |
Cat member nr 4 | Negatieve | 0.350 | 1,6-diaminohexane |
Cat member nr 5 | Positive | 0.210 | 4-((2hydroxyethyl)amino)3-nitrophenol |
Cat member nr 6 | Negative | 0.350 |
Reaction mass of 7-azatridecane-1,13-diamine and hexamethylenediamine |
Cat member nr 7 | Positive | 0.370 | 2-methyl-5-(n-beta-hydroxyethylamino)phenol |
Cat member nr 8 | Positive | 0.373 | 5-diamino2,6 dimethoxypyridine dihydrochloride |
Cat member nr 9 | Positive | 0.380 | 2-hydroxy-cyclohepta-2,4,6,trienonetropolone |
Cat member nr 10 | Positive | 0.160 | 2,5-diaminotoluene |
Applicant's summary and conclusion
- Conclusions:
- Interpretation of results (migrated information):negative
The negative result of the skin sensitisation found with the model “Skin sentisisation with the QSARtoolbox, in addition to the negative result found by experiments (LLNA), is adequate for a regular conclusion. - Executive summary:
QSAR toolbox was applied for the endpoint of skin sensitisation,. This information, will give the necessary information for the UICLID file, so no other tests will be acquired.
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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