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EC number: 248-256-4 | CAS number: 27138-01-8
- 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

Endpoint summary
Administrative data
Description of key information
For this endpoint, there is no data on the isomer mixture.
The delayed contact hypersensivity of the meta isomer was evaluated in Guinea pigs in a Buehler test performed according to OECD N°406 guideline (Wang, 2011). On day 0, 7 and 14, the test and positive control group animals were given induction exposure; the negative control animals were not treated. On day 28, all the three groups were given challenge exposure on the opposite intact skin. Skin reactions were scored at 24 and 48 hours after completion of the challenge application. Positive reactions were not observed in the test group animals at the 24-hour and 48-hour examination; the sensitization rate was 0%. Erythema occurred in 10 animals in the positive control group; the sensitization rate was 66.7%. There were no positive skin responses in the negative control group; the sensitization rate was 0%. There was no mortality, and there were no remarkable clinical observations in any group.
The skin sensitization potential of the meta and para isomers was evaluated in chemico using the Danish QSAR data base and Toxtree. None of the model identified a skin sensitization alert or a skin sensitisation reactivity domain.
In conclusion, m/p-DIOL can be considered as non-sensitizing.
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:
- key study
- Study period:
- 21 June 2011 - 22 July 2011
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The study has some deviations and the information in the report is limited.
- Qualifier:
- according to guideline
- Guideline:
- other: The Guidelines for the Testing of Chemicals (State Environmental Protection Administration of China, 2004.5, 406, Skin Sensitization Test)
- Deviations:
- no
- GLP compliance:
- no
- Remarks:
- The laboratory has no GLP accreditation (nevertheless the project plan and the report were audited by the Quality Assurance Unit)
- Type of study:
- Buehler test
- Justification for non-LLNA method:
- This study was performed for the Chinese regulatory authorities
- Species:
- guinea pig
- Strain:
- not specified
- Sex:
- male
- Details on test animals and environmental conditions:
- TEST ANIMALS
- Source:
- Age at study initiation:
- Weight at study initiation:
- Housing:
- Diet and water: ad libitum except during exposure
- Acclimation period: at least 5 days
ENVIRONMENTAL CONDITIONS
- Temperature (°C): 20-23
- Humidity (%): 40-70
- Air changes (per hr): 12
- Photoperiod (hrs dark / hrs light): 12 - Route:
- epicutaneous, semiocclusive
- Vehicle:
- water
- Concentration / amount:
- 0.2g / 100%
- Day(s)/duration:
- Days 0, 7 and 14
- Adequacy of induction:
- highest technically applicable concentration used
- Route:
- epicutaneous, semiocclusive
- Vehicle:
- water
- Concentration / amount:
- 0.1 g /100%
- Day(s)/duration:
- Day 28
- Adequacy of challenge:
- highest non-irritant concentration
- Concentration / amount:
- 100% (0.2g)
- No. of animals per dose:
- 15
- Details on study design:
- The test substance was pre-moistened with distilled water.
- Positive control substance(s):
- yes
- Remarks:
- dinitrochlorobenzene
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- test chemical
- Dose level:
- 100% (0.1g)
- No. with + reactions:
- 0
- Total no. in group:
- 15
- Clinical observations:
- none
- Reading:
- 2nd reading
- Hours after challenge:
- 48
- Group:
- test chemical
- Dose level:
- 100% (0.1g)
- No. with + reactions:
- 0
- Total no. in group:
- 15
- Clinical observations:
- none
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- negative control
- Dose level:
- 100% (0.1g)
- No. with + reactions:
- 0
- Total no. in group:
- 15
- Clinical observations:
- none
- Reading:
- 2nd reading
- Hours after challenge:
- 48
- Group:
- negative control
- Dose level:
- 100% (0.1g)
- No. with + reactions:
- 0
- Total no. in group:
- 15
- Clinical observations:
- none
- Reading:
- 1st reading
- Hours after challenge:
- 24
- Group:
- positive control
- Dose level:
- 2,4-dinitrochlorobenzene mixed in vaselinum was 1.25 mg/g (the amount was 0.2 g).
- No. with + reactions:
- 10
- Total no. in group:
- 15
- Clinical observations:
- none
- Reading:
- 2nd reading
- Hours after challenge:
- 48
- Group:
- positive control
- Dose level:
- 2,4-dinitrochlorobenzene mixed in vaselinum ( the amount was 0.2 g)
- No. with + reactions:
- 10
- Total no. in group:
- 15
- Clinical observations:
- none
- Interpretation of results:
- GHS criteria not met
- Conclusions:
- No skin reactions were observed in the test group. Based on the results of this study the substance would not be regarded as a skin sensitizer.
- Executive summary:
The delayed contact hypersensivity of the meta-diols was evaluated in Guinea pigs according to OECD N°406 guideline (Buehler test).
On day 0, 7 and 14, the test and positive control group animals were given induction exposure; the negative control animals were not treated. On day 28, all the three groups were given challenge exposure on the opposite intact skin. Skin reactions were scored at 24 and 48 hours after completion of the challenge application.
Positive reactions were not observed in the test group animals at the 24-hour and 48-hour examination; the sensitization rate was 0%. Erythema occurred in 10 animals in the positive control group; the sensitization rate was 66.7%. There were no positive skin responses in the negative control group; the sensitization rate was 0%. There was no mortality, and there were no remarkable clinical observations in any group.
In conclusion, under these experimental conditions, meta-diols was considered as non-sensitizing in the Buehler test.
- Endpoint:
- skin sensitisation: in chemico
- 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
- Guideline:
- other: Chapter R.6: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- MultiCASE CASE Ultra commercial model A33 for allergic contact dermatitis (ACD) in guinea pig and human (MultiCASE CASE Ultra 1.4.6.6 64-bit)
Leadscope Enterprise version of commercial CASE Ultra model A33 for allergic contact dermatitis (ACD) in guinea pig and human (Leadscope Predictive Data Miner, a component of Leadscope Enterprise version 3.1.1-10.)
SciMatics SciQSAR version of commercial CASE Ultra model A33 for allergic contact dermatitis (ACD) in guinea pig and human (SciQSAR version 3.1.00.) - Specific details on test material used for the study:
- Smiles: C(C)(C)(O)c1cc(C(C)(C)O)ccc1
- Parameter:
- other: Battery of QSAR models
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- inside applicability domain
- Parameter:
- other: Leadscope
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- inside applicability domain
- Parameter:
- other: SciQSAR
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- inside applicability domain
- Parameter:
- other: CASE Ultra
- Remarks on result:
- positive indication of skin sensitisation
- Remarks:
- outside applicability domain
- Interpretation of results:
- GHS criteria not met
- Endpoint:
- skin sensitisation: in chemico
- 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
- Guideline:
- other: Chapter R.6: QSARs and grouping of chemicals
- Principles of method if other than guideline:
- MultiCASE CASE Ultra commercial model A33 for allergic contact dermatitis (ACD) in guinea pig and human (MultiCASE CASE Ultra 1.4.6.6 64-bit)
Leadscope Enterprise version of commercial CASE Ultra model A33 for allergic contact dermatitis (ACD) in guinea pig and human (Leadscope Predictive Data Miner, a component of Leadscope Enterprise version 3.1.1-10.)
SciMatics SciQSAR version of commercial CASE Ultra model A33 for allergic contact dermatitis (ACD) in guinea pig and human (SciQSAR version 3.1.00.) - Specific details on test material used for the study:
- Smiles: C(C)(C)(O)c1ccc(C(C)(C)O)cc1 (para-DIOL)
- Parameter:
- other: Battery of QSAR models
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- inside applicability domain
- Parameter:
- other: Leadscope
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- inside applicability domain
- Parameter:
- other: SciQSAR
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- inside applicability domain
- Parameter:
- other: CASE Ultra
- Remarks on result:
- no indication of skin sensitisation
- Remarks:
- inside applicability domain
- Interpretation of results:
- GHS criteria not met
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- 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
Toxtree (Estimation of Toxic Hazard - A Decision Tree Approach)
2. MODEL (incl. version number)
Version 2.6.13
3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
1999-85-5: OC(c1cccc(C(O)(C)C)c1)(C)C
2948-46-1: C(C)(C)(O)c1ccc(C(C)(C)O)cc1
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Skinsensitisation
- Unambiguous algorithm: see attached rules
- Defined domain of applicability: rules were developed for the identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach
- Appropriate measures of goodness-of-fit and robustness and predictivity: not relevant
- Mechanistic interpretation: according to the rules and decision tree of the specific end-point
5. APPLICABILITY DOMAIN
- Descriptor domain: Defined by the rules
- Structural and mechanistic domains: Defined by the rules
- Similarity with analogues in the training set: not relevant
6. ADEQUACY OF THE RESULT
The estimation is coherent with the available in vivo data - Qualifier:
- according to guideline
- Guideline:
- other: REACH guidance. Chapter R.6: QSARs and grouping of chemicals
- Version / remarks:
- May 2008
- Principles of method if other than guideline:
- Toxtree (Estimation of Toxic Hazard - A Decision Tree Approach) (Version 2.6.13)
- Specific details on test material used for the study:
- SMILES:
1999-85-5: OC(c1cccc(C(O)(C)C)c1)(C)C
2948-46-1: C(C)(C)(O)c1ccc(C(C)(C)O)cc1 - Details on the study design:
- Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach.
Available since ToxTree 2.1.0 (under name "Skin sensitisation alerts" and "Skin sensitisation alerts (M.Cronin)"). The name is changed to "Skin sensitisation reactivity domain" by P&G team suggestion in order to reflect the fact the alerts provide grouping into reactivity mode of action and do not predict skin sensitisation potential. - Parameter:
- other: Toxtree
- Remarks on result:
- no indication of skin sensitisation
- Other effects / acceptance of results:
- CAS 1999-85-5:
QSNAR.SNAr-Nucleophilic Aromatic Substitution No OC(c1cccc(C(O)(C)C)c1)(C)C
QSB.Schiff Base Formation No OC(c1cccc(C(O)(C)C)c1)(C)C
QMA.Michael Acceptor No OC(c1cccc(C(O)(C)C)c1)(C)C
Qacyl.Acyl Transfer Agents No OC(c1cccc(C(O)(C)C)c1)(C)C
QSN2.SN2-Nucleophilic Aliphatic Substitution No OC(c1cccc(C(O)(C)C)c1)(C)C
Q6.At least one alert for skin sensitisation? No Class No skin sensitisation reactivity domains alerts identified. OC(c1cccc(C(O)(C)C)c1)(C)C
CAS 2948-46-1:
QSNAR.SNAr-Nucleophilic Aromatic Substitution No C(C)(C)(O)c1ccc(C(C)(C)O)cc1
QSB.Schiff Base Formation No C(C)(C)(O)c1ccc(C(C)(C)O)cc1
QMA.Michael Acceptor No C(C)(C)(O)c1ccc(C(C)(C)O)cc1
Qacyl.Acyl Transfer Agents No C(C)(C)(O)c1ccc(C(C)(C)O)cc1
QSN2.SN2-Nucleophilic Aliphatic Substitution No C(C)(C)(O)c1ccc(C(C)(C)O)cc1
Q6.At least one alert for skin sensitisation? No Class No skin sensitisation reactivity domains alerts identified. C(C)(C)(O)c1ccc(C(C)(C)O)cc1 - Interpretation of results:
- GHS criteria not met
Referenceopen allclose all
All animals appeared active and healthy. There were no signs of gross toxicity, adverse pharmacology effects or abnormal behavior. No gross pathological changes were observed at necropsy.
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed (not sensitising)
Respiratory sensitisation
Endpoint conclusion
- Endpoint conclusion:
- no study available
Justification for classification or non-classification
According to EU Regulation (EC) N0. 1272/2008 (CLP), the test item is not classified for sensitisation.
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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