Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 206-341-3
CAS number: 329-01-1
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
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
* 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.
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).
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.
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.Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
Welcome to the ECHA website. This site is not fully supported in Internet Explorer 7 (and earlier versions). Please upgrade your Internet Explorer to a newer version.
Do not show this message again