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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
Toxicity to aquatic algae and cyanobacteria
Administrative data
Link to relevant study record(s)
- Endpoint:
- toxicity to aquatic algae and cyanobacteria
- 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): Benzene, 1,3-diisocyanato-2-methyl-
- Molecular formula (if other than submission substance): C9H6N2O2
- Molecular weight (if other than submission substance): 174.1584 g/mol
- Smiles notation (if other than submission substance): Cc1c(N=C=O)cccc1N=C=O
- InChI: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):
- Raphidocelis subcapitata (previous names: Pseudokirchneriella subcapitata, Selenastrum capricornutum)
- Details on test organisms:
- not specified
- Test type:
- static
- Water media type:
- freshwater
- Total exposure duration:
- 72 h
- Remarks on exposure duration:
- not specified
- Post exposure observation period:
- not specified
- Hardness:
- not specified
- Test temperature:
- not specified
- pH:
- not specified
- Dissolved oxygen:
- not specified
- 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:
- 72 h
- Dose descriptor:
- EC50
- Effect conc.:
- 37.121 mg/L
- Nominal / measured:
- estimated
- Conc. based on:
- test mat.
- Basis for effect:
- growth rate
- 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 median Effective concentration (EC50) value for 2,6-Toluene diisocyanate on Scenedesmus subspicatus in a 72 hour study was estimated to be 37.120 mg/L on the basis of effects on growth rate.
- Executive summary:
72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound 2,6-Toluene diisocyanate(CAS no. 91 -08 -7) and the result were predicted. The study was based on the effects of the test compound on Scenedesmus subspicatus in a static fresh watersystem. The predicted data suggests the effective concentration (EC50) for thetest compound 2,6-Toluene diisocyanate(CAS no. 91 -08 -7) was estimated to be 37.120 mg/l on the basis of growth rate.Thus, based on this value, it can be concluded that the test chemical 2,6-Toluene diisocyanate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3 as per the CLP criteria.
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(not
"e")) ) and("f"
and "g") )
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 Aromatic compound AND Isocyanate
by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "e"
Referential
boundary:The
target chemical should be classified as Carbonic acid derivative OR CO2
derivative (general) OR Heterocyclic compound OR Sulfenic acid
derivative by Organic functional groups, Norbert Haider (checkmol)
Domain
logical expression index: "f"
Parametric
boundary:The
target chemical should have a value of log Kow which is >= 3.2
Domain
logical expression index: "g"
Parametric
boundary:The
target chemical should have a value of log Kow which is <= 7.17
Description of key information
72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound 2,6-Toluene diisocyanate (CAS no. 91 -08 -7) and the result were predicted (SSS QSAR Prediction Model, 2016). The study was based on the effects of the test compound on Scenedesmus subspicatus in a static fresh watersystem. The predicted data suggests the effective concentration (EC50) for thetest compound 2,6-Toluene diisocyanate (CAS no. 91 -08 -7) was estimated to be 37.120 mg/l on the basis of growth rate. Thus, based on this value, it can be concluded that the test chemical 2,6-Toluene diisocyanate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3 as per the CLP criteria.
Key value for chemical safety assessment
- EC50 for freshwater algae:
- 37.12 mg/L
Additional information
Predicted data for the target chemical 2,6-Toluene diisocyanate (CAS No. 91-08-7) and the study for its read across substance were reviewed to summarize the following information:
72 hrs aquatic toxicity study was predicted to assess toxic effects of the test compound 2,6-Toluene diisocyanate (CAS no. 91 -08 -7) and the result were predicted (SSS QSAR Prediction Model, 2016). The study was based on the effects of the test compound on Scenedesmus subspicatus in a static fresh watersystem. The predicted data suggests the effective concentration (EC50) for thetest compound 2,6-Toluene diisocyanate (CAS no. 91 -08 -7) was estimated to be 37.120 mg/l on the basis of growth rate. Thus, based on this value, it can be concluded that the test chemical 2,6-Toluene diisocyanate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3 as per the CLP criteria.
Short term toxicity to Desmodesmus subspicatus (algae) study was carried out for 72 hrs (OECD SIDS INITIAL ASSESSMENT PROFILE, SIAM 23, 2006). The test organism Desmodesmus subspicatus was obtained from Institute of Plant Physiology, University of Göttingen. The study was based on the effects of the read across compound Isophorone diisocyanate on algae in a static fresh water system at a temperature of23 ± 2°C. Nominal substance conc. used for the study was1.1; 2.2; 4.4; 8.8; 17.5; 35; 70 mg/l, respectively.300 ml Erlenmeyer flasks with stoppers with 100 ml of test medium; light chamber with shaker was used as a test vessel. The study was performed at a pH of 8.0-8.1 at 0 hrs with a light intensity of 120 uE/m2 x s. Cell count was determined with microcellcounter Sysmex F-300 Digitana at every 24 hours. Blank Inoculum control was setup during the study. Blank inoculum control contains inoculum in nutrient medium and dilution water. After 2 days of undisturbed growth, cell counts suddenly stayed constant (17.5 mg/l nominal) or even dropped markedly (> 17.5 mg/l nominal) leading to an inhibition of growth rate of 8.3 % at 17.5 mg/l and higher concentrations compared to 0% inhibition at all lower concentrations. In total, however, EC50 values are beyond the highest test concentration based on both biomass (area under the growth curve) and growth rate. Based on effect on growth rate of algae, the 72 hr EC50, NOEC and LOEC value was determined to be >70, 4.4 and 8.8 mg/l, respectively. Thus, based on EC50 value, it can be concluded that the substance Isophorone diisocyanate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3 as per the CLP criteria.
Short term toxicity to Scenedesmus subspicatus (algae)study was carried out for 72 hrs (OECD SIDS INITIAL ASSESSMENT PROFILE, 12th SIAM, 2001). The study was based on the effects of the read across compound 1,6-Hexamethylene diisocyanate on algae in a static fresh water system. Because of the rapid hydrolysis of test chemical, a water accommodated fraction (WAF) was prepared by direct weighing of 125 mg/l HDI into water. The test preparation was first stirred with an Ultra turrax for 60 sec/8000 rpm, then stirred for 24 hours with a magnetic stirrer and finally filtered. The resulting solution was analyzed to its TOC content and was used as a stock solution for further dilution steps. Based on effect on growth rate and biomass of Scenedesmus subspicatus, the 72 hr EC50 value was determined to be 77.4 mg/l and based on growth rate, the NOEC and LOEC value was determined to be 11.7 and 12.6 mg/l, respectively. Thus, based on EC50 value, it can be concluded that the substance1,6-Hexamethylene diisocyanate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3 as per the CLP criteria.
Based on the overall reported results for target and its read across substance, it can be concluded that the test substance 2,6-Toluene diisocyanate can be considered as toxic to aquatic organisms and thus can be classified as aquatic chronic category 3 as per the CLP criteria.
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