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EC number: 202-039-0 | CAS number: 91-08-7
- 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
2,6-toluene diisocyanate (CAS no 91-08-7) is likely to be non hazardous by oral route of exposure.
Key value for chemical safety assessment
Acute toxicity: via oral route
Link to relevant study records
- Endpoint:
- acute toxicity: oral
- 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 limited documentation / justification
- Justification for type of information:
- The supporting QMRF report has been attached
- Qualifier:
- according to guideline
- Guideline:
- other: Prediction is done using QSAR Toolbox version 3.4.
- Principles of method if other than guideline:
- Prediction is done using QSAR Toolbox version 3.4.
- GLP compliance:
- no
- Test type:
- standard acute method
- Specific details on test material used for the study:
- Name: 2,6-toluene diisocyanate
Molecular Formula:C9H6N2O2
Molecular Weight: 174.1584 g/mole
SMILES:Cc1c(N=C=O)cccc1N=C=O - Species:
- rat
- Strain:
- Fischer 344
- Sex:
- male/female
- Details on test animals or test system and environmental conditions:
- No data available
- Route of administration:
- oral: unspecified
- Vehicle:
- corn oil
- Details on oral exposure:
- No data available
- Doses:
- No data available
- No. of animals per sex per dose:
- No data available
- Control animals:
- not specified
- Details on study design:
- not specified
- Statistics:
- not specified
- Sex:
- male/female
- Dose descriptor:
- LD50
- Effect level:
- 3 672.1 mg/kg bw
- Based on:
- test mat.
- Mortality:
- No data available
- Clinical signs:
- other: No data available
- Gross pathology:
- No data available
- Other findings:
- No data available
- Interpretation of results:
- other: not classified
- Conclusions:
- estimated LD50 was considered to be 3672.1 mg/kg bw when Fischer 344 male and female rats were treated with 2,6-toluene diisocyanate orally.
- Executive summary:
Acute oral toxicity was estimated using QSAR Toolbox 3.4 (2016) in Fischer 344 male and female rats by using 2,6-toluene diisocyanate in the concentration of 3672.1 mg/kg bw orally. No mortality was observed in treated male and female rats. Therefore, estimated LD50 was considered to be 3672.1 mg/kg bw when Fischer 344 male and female rats were treated with 2,6-toluene diisocyanate orally.
Reference
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"
or "b" or "c") and("d"
and(not
"e")) ) and
"f") and
"g") and("h"
and(not
"i")) ) and("j"
and "k") )
Domain
logical expression index: "a"
Referential
boundary:The
target chemical should be classified as Acylation AND Acylation >>
Isocyanates and Isothiocyanates AND Acylation >> Isocyanates and
Isothiocyanates >> Isocyanates by DNA binding by OECD
Domain
logical expression index: "b"
Referential
boundary:The
target chemical should be classified as Acylation AND Acylation >>
(Tio)carbamoylation of protein nucleophiles AND Acylation >>
(Tio)carbamoylation of protein nucleophiles >> Isothiocyanates,
Isocyanates AND AN2 AND AN2 >> Direct carbamoylation of protein amines
AND AN2 >> Direct carbamoylation of protein amines >> Isocyanates and
Diisocyanates by Protein binding by OASIS v1.4
Domain
logical expression index: "c"
Referential
boundary:The
target chemical should be classified as Acylation AND Acylation >>
Isocyanates and Related Chemicals AND Acylation >> Isocyanates and
Related Chemicals >> Isocyanates by Protein binding by OECD
Domain
logical expression index: "d"
Referential
boundary:The
target chemical should be classified as Non binder, without OH or NH2
group by Estrogen Receptor Binding
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as Non binder, MW>500 OR Non
binder, non cyclic structure by Estrogen Receptor Binding
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as Low (Class I) by Toxic hazard
classification by Cramer (original) ONLY
Domain
logical expression index: "g"
Referential
boundary:The
target chemical should be classified as Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "h"
Referential
boundary:The
target chemical should be classified as Alkyl arenes AND Aryl AND
Isocyanate by Organic Functional groups
Domain
logical expression index: "i"
Referential
boundary:The
target chemical should be classified as Alkene OR Allyl OR Benzyl by
Organic Functional groups
Domain
logical expression index: "j"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.14
Domain
logical expression index: "k"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.74
Endpoint conclusion
- Endpoint conclusion:
- no adverse effect observed
- Dose descriptor:
- LD50
- Value:
- 3 672.1 mg/kg bw
- Quality of whole database:
- Data is klimisch 2 and from QSAR Toolbox 3.4 (2016)
Acute toxicity: via inhalation route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Acute toxicity: via dermal route
Endpoint conclusion
- Endpoint conclusion:
- no study available
Additional information
Acute oral toxicity
Based on the data available for target 2,6-toluene diisocyanate (CAS no 91-08-7) and its read across Toluene diisocyanate (CAS no 26471-62-5) for acute oral toxicity is summarized below
Based on the prediction done by using QSAR Toolbox 3.4 (2016), acute oral toxicity was estimated in Fischer 344 male and female rats by using 2,6-toluene diisocyanate in the concentration of 3672.1 mg/kg bw orally. No mortality was observed in treated male and female rats. Therefore, estimated LD50 was considered to be 3672.1 mg/kg bw when Fischer 344 male and female rats were treated with 2,6-toluene diisocyanate orally.
In a study conducted by J-CHECK (2012) for read across, acute oral toxicity was evaluated in Crj:CD (SD) male and female rats by using Toluene diisocyanate in the concentration of 0 and 2000 mg/kg bw orally by gavage in corn oil and observed for 14 days. No effect on survival of treated male and female rats was observed as compared to control. In addition, no effect on body weight and gross pathology of treated male and female rats were observed as compared to control. Therefore, LD50 was considered to be > 2000 mg/kg bw when Crj:CD (SD) male and female rats were treated with Toluene diisocyanate orally by gavage.
In a study given by National Toxicology Program (1986) for read across, single dose acute oral toxicity was evaluated in F344/N male and female rats were treated with Toluene diisocyanate in the concentration of 2,150, 3,160, 4,640, 6,810, 10,000 and 14,700 mg/kg bw in corn oil orally by gavage. all male and female rats were died on day 2 at 10000 and 14700 mg/kg bw, 3 male rats were died on day 4 and 5 at 6810 mg/kg bw, 2 male died on day 2 and 10 and 3 female rats died on day 2 at 4640 mg/kg bw, 2 male died on day 13 and 14, and 3 female on day 3 at 3160 mg/kg bw and No effect on survival of female rats at 2150 mg/kg bw and 3 male died on day 5 and 9. Death was preceded by labored breathing, inactivity, and diarrhea when treated with 10000 and 14700 mg/kg bw. Decrease in body weight was observed in 10000 mg/kg bw treated male and female rats. In addition, White, crystalline material was found in the stomach and dark red lungs were observed in treated rats. Therefore, LD50 was considered to be 2150 mg/kg bw for male and > 2150 mg/kg bw for female when F344/N male and female rats were treated with Toluene diisocyanate orally by gavage.
In the above similar source, B6C3F1 male and female mice were also evaluated by using Toluene diisocyanate in the concentration of 2,150, 3,160, 4,640, 6,810 and 10,000 mg/kg for male and 3,160, 4,640, 6,810 and 10,000 mg/kg for female mice in corn oil orally by gavage. All male and female mice were died on day 1 and 2 at 10000 mg/kg bw, 1 female mice were died on day 1 and 2 at 6810 mg/kg bw, 1 male died on day 8 and 4 female mice died on day 5 at 4640 mg/kg bw, 2 male died on day 13 and 14, and 3 female on day 3 at 3160 mg/kg bw and No effect on survival of male and female mice at 3160 mg/kg bw was observed. In addition, White, crystalline material in the stomach was observed in treated mice. Therefore, LD50 was considered to be 4640 mg/kg bw for male and 6810 mg/kg bw for female when B6C3F1 male and female mice were treated with Toluene diisocyanate orally by gavage.
Thus, based on the weight of evidence for target 2,6-toluene diisocyanate (CAS no 91-08-7) and its read across Toluene diisocyanate (CAS no 26471-62-5) is likely to be non hazardous by oral route of exposure.
Justification for selection of acute toxicity – oral endpoint
estimated LD50 was considered to be 3672.1 mg/kg bw when Fischer 344 male and female rats were treated with 2,6-toluene diisocyanate orally.
Justification for classification or non-classification
Based on the weight of evidence for target 2,6-toluene diisocyanate (CAS no 91-08-7) and its read across Toluene diisocyanate (CAS no 26471-62-5) is likely to be non hazardous by oral route of exposure.
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