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EC number: 206-341-3 | CAS number: 329-01-1
- 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

Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- read-across from supporting substance (structural analogue or surrogate)
- Adequacy of study:
- key study
- Study period:
- 2012
- 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:
- Due to hydrolysis the calculated logKow of 3.56 for m-Trifluormethylphenylisocyanate is from theoretical interest only. For the assessment of m-Trifluormethylphenylisocyanat the calculated logKow of 2.04 for m-Trifluormethylanilin, the hydrolysis product should be taken into account.
- Reason / purpose for cross-reference:
- read-across: supporting information
- Guideline:
- other: REACH guidance QSARs R6, May/July 2008
- Principles of method if other than guideline:
- Estimation Program Interface EPI-Suite version 4.1: KOWWIN for estimating the logarithmic octanol-water partition coefficient (log Kow).
The Estimation Programs Interface was developed by the US Environmental Agency's Office of Pollution Prevention and Toxics and Syracuse Research Corporation (SRC).© 2000 - 2011 U.S. Environmental Protection Agency for EPI SuiteTM (Published online in January 2011). - GLP compliance:
- no
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Key result
- Type:
- log Pow
- Partition coefficient:
- 2.04
- Remarks on result:
- other: QSAR calculation
- Conclusions:
- The hydrolysis product of m-Trifluormethylphenylisocyanate, m-Trifluormethylaninline (CAS : 98 -16 -8), has a calculated logKow of 2.04.
- Executive summary:
The hydrolysis product, m-Trifluormethylaninline (CAS : 98 -16 -8) has a calculated logKow of 2.04.
Isocyanates are known to rapidly hydrolyse under the formation of the corresponding amine as well as solid polyurea compounds *. However, the insoluble inert polyurea is not assumed to cause environmental hazards due to the reduced uptake of high molecular mass compounds, whereas the amine is assumed to be the ecotoxicological relevant species. Concluding, tests performed using the corresponding amine can equally be used to assess the ecotoxicological hazards of isocyanates assuming the complete transfer of the isocyanate into the corresponding amine while neglecting the formation of a certain fraction ecotoxicological not active polyurea compounds. An underestimation of environmental hazards is thus avoided supporting a conservative and thus protective hazard assessment.
* Bayer Industry Services (2004). 4-chlorophenyl-isocyanate: Investigation on Stability in Aqueous Test Solutions. Project No: 200300181. Leverkusen, Germany. Bayer Industry Services (2003). Isopropylisocyante: Investigation on Stability in Aqueous Test Solutions. Project No: 200300095. Leverkusen, Germany.
Reference
Validity of model:
1. Defined Endpoint: Octanol-water partition coefficient
2. Unambiguous algorithm: The molecule is separated into distinct atom/fragments using an Atom/Fragment Contribution method. Based on structure of the molecule, the following fragments were applied: aliphatic carbon, fluorine (aliphatic attach), Aromatic Carbon, aliphatic N (one aromatic attach) and one equation constant. The number of times of the fragments that occurs in the structure of the substance applied by the program is verified.
3. Applicability domain: With a molecular weight of 161.13 g/mole the substance is within the range of the training set (18.02 - 719.92) as well as in the range of the validation set (27.03 - 991.15).
4. Statistical characteristics: Correlation coefficient of the total training set r² = 0.982; Correlation coefficient of the total validation set r² = 0.943.
5. Mechanistic interpretation: The structural fragments used as descriptors reflect the lipophilic or hydrophobic properties of the substances, and so the octanol-water partition coefficient.
6. Adequacy of prediction: The result for m-Trifluormethylanilin falls within the applicability domain described above and the estimation rules applied for the substance appears appropriate. Therefore the predicted value can be considered reliable yielding a useful result for further assessment.
Description of key information
The partition coefficient (log Kow) of m-Trifluormethylphenylisocyanat is 3.56 (estimated by Currenta, 2012).
The partition coefficient (log Kow) of the corresponding hydrolysis product m-Trifluormethylanilin is 2.04 (estimatet by Currenta, 2012).
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.04
Additional information
Due to hydrolysis the calculated logKow of 3.56 is from theoretical interest only. For the assessment of m-Trifluormethylphenylisocyanat the calculated logKow of 2.04 for m-Trifluormethylanilin, the hydrolysis product should be taken into account.
Isocyanates are known to rapidly hydrolyse under the formation of the corresponding amine as well as solid polyurea compounds *. However, the insoluble inert polyurea is not assumed to cause environmental hazards due to the reduced uptake of high molecular mass compounds, whereas the amine is assumed to be the ecotoxicological relevant species. Concluding, tests performed using the corresponding amine can equally be used to assess the ecotoxicological hazards of isocyanates assuming the complete transfer of the isocyanate into the corresponding amine while neglecting the formation of a certain fraction ecotoxicological not active polyurea compounds. An underestimation of environmental hazards is thus avoided supporting a conservative and thus protective hazard assessment.
* Bayer Industry Services (2004). 4-chlorophenyl-isocyanate: Investigation on Stability in Aqueous Test Solutions. Project No: 200300181. Leverkusen, Germany. Bayer Industry Services (2003). Isopropylisocyante: Investigation on Stability in Aqueous Test Solutions. Project No: 200300095. Leverkusen, Germany.
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