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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
Short-term toxicity to aquatic invertebrates
Administrative data
Link to relevant study record(s)
- Endpoint:
- short-term toxicity to aquatic invertebrates
- 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
- Specific details on test material used for the study:
- - Name of test material (as cited in study report): 2,6-Toluene diisocyanate
- Molecular formula: C9 H6 N2 O2
- Molecular weight: 174.1584 g/mol
- Smiles notation: c1(cccc(c1C)N=C=O)N=C=O
- InChl: 1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3
- Substance type: Organic
- Physical state: Liquid - Analytical monitoring:
- not specified
- Details on sampling:
- not specified
- Vehicle:
- not specified
- Details on test solutions:
- not specified
- Test organisms (species):
- Daphnia magna
- Details on test organisms:
- not specified
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 48 h
- Remarks on exposure duration:
- not specified
- Post exposure observation period:
- not specified
- Hardness:
- not specified
- Test temperature:
- 20 +/- 1 degree C
- pH:
- 7.8-8.0
- Dissolved oxygen:
- 8.4-8.6 mg/l
- Salinity:
- not specified
- Conductivity:
- not specified
- Nominal and measured concentrations:
- not specified
- Details on test conditions:
- not specified
- Reference substance (positive control):
- not specified
- Duration:
- 48 h
- Dose descriptor:
- EC50
- Effect conc.:
- 33.383 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- mobility
- Details on results:
- not specified
- Results with reference substance (positive control):
- not specified
- Reported statistics and error estimates:
- not specified
- Validity criteria fulfilled:
- not specified
- Conclusions:
- The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the2, 6-Toluene diisocyanate (91-08-7)was estimated to be 33.382987976 mg/L on the basis of intoxication at 20 degree C.
- Executive summary:
48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of2, 6-Toluene diisocyanate (91-08-7) andthe results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the2, 6-Toluene diisocyanate (91-08-7)wasestimated to be 33.382987976 mg/Lon the basis of intoxication at 20 degree C.
As per the CLP regulation, based on the result, 2,6-Toluene diisocyanate (91-08-7) was considered to be likely to be hazardous to aquatic invertebrates, hence the 2,6-Toluene diisocyanate (91-08-7) was considered to be classified in aquatic chronic category 3.
Reference
The
prediction was based on dataset comprised from the following
descriptors: EC50
Estimation method: Takes average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain
(((("a"
or "b" or "c") and
"d") and("e"
and(not
"f")) ) and("g"
and "h") )
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 Bioavailable by Lipinski Rule
Oasis ONLY
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as Non-Metals by Groups of elements
Domain
logical expression index: "f"
Referential
boundary:The
target chemical should be classified as Halogens OR Metalloids by Groups
of elements
Domain
logical expression index: "g"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 1.17
Domain
logical expression index: "h"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 4.75
Description of key information
48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of2, 6-Toluene diisocyanate (91-08-7) and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the2, 6-Toluene diisocyanate (91-08-7)wasestimated to be 33.382987976 mg/Lon the basis of intoxication at 20 degree C. As per the CLP regulation, based on the result, 2,6-Toluene diisocyanate (91-08-7) was considered to be likely to be hazardous to aquatic invertebrates, hence the 2,6-Toluene diisocyanate (91-08-7) was considered to be classified in aquatic chronic category 3.
Key value for chemical safety assessment
Fresh water invertebrates
Fresh water invertebrates
- Effect concentration:
- 33.383 mg/L
Additional information
Various predicted studies for the2,6-Toluene diisocyanate (91-08-7) and read across were reviewed to summarize the following information:
48 hrs aquatic toxicity studies (SSS QSAR prediction model, 2016) were conducted to assess toxic effects of2, 6-Toluene diisocyanate (91-08-7) and the results were predicted. The study was based on the effects of the test compound on the Daphnia magna in a static fresh water system. The predicted data suggests the effective concentration (EC50) for the2, 6-Toluene diisocyanate (91-08-7)wasestimated to be 33.382987976 mg/Lon the basis of intoxication at 20 degree C. As per the CLP regulation, based on the result, 2,6-Toluene diisocyanate (91-08-7) was considered to be likely to be hazardous to aquatic invertebrates, hence the 2,6-Toluene diisocyanate (91-08-7) was considered to be classified in aquatic chronic category 3.
Short term toxicity to aquatic invertebrates test using read across chemical m–tolylidene diisocyanate was performed (Iuclid dataset, EUROPEAN COMMISSION – European Chemicals Bureau, 2000) in Daphnia magna for 48 hrs in static condition at 25 degree C with pH 7.5. Test material stirred into well water, at the desired concentration, for 24 hour prior of the daphnids. At the time of the test, the medium was analysed for toluene diamines (TDA), dissolved organic carbon, pH and oxygen content. Test conducted at initial pH 7.5, and repeated at initial pH 6 and 9.EC 0, EC 50 and EC 100 value for m-Tolylidene diisocyanate (26471-62-5) was determined to be 1.6, 12.5 and 100 mg/l for short term toxicity to aquatic inveretbrates.
For same read across chemical short term toxicity to aquatic invertebrates test was performed (Iuclid dataset, EUROPEAN COMMISSION – European Chemicals Bureau, 2000) in Mysidopsis bahia for 48 hrs in static condition at 25 degree C with pH 7.6 and photoperiod of 14 hrs. Test material stirred into a mixture of sea water and well water, at the desired concentration, for 24 hour prior to test. Static conditions were used for at pH 7.6 with 14 hrs photoperiod. Initial and final concentrations of toluene diamines, dissolved organic carbon, dissolved oxygen, and pH, were measured.EC 0, EC 50 and EC 100 value for m-Tolylidene diisocyanate (26471-62-5) was determined to be 6.25, 18.3 and 50 mg/l for short term toxicity to aquatic invertebrates.
Another study on read across chemical Isophorone diisocyanate (4098-71-9) for short term toxicity to aquatic invertebrates test was performed in Daphnia magna for 24 hrs in static condition. Based on the result, Isophorone diisocyanate (4098-71-9) was considered likely to be toxic to aquatic invertebrates and classified in aquatic chronic 3 category as per the CLP regulations.
On the basis of results for toxicity to aquatic invertebrates from target, read across chemical m-Tolylidene diisocyanate (26471-62-5) which is 70-80% structurally similar and Isophorone diisocyanate (4098-71-9),it can be considered that the 2,6-Toluene diisocyanate (91-08-7) is likely to be toxic to aquatic invertebrates at environmentally relevant concentrations and also can be classified in chronic category 3 as per the criteria of CLP regulation.
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