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EC number: 442-730-6
CAS number: 35132-93-5
The following table shows the input and output of KOWWIN:
Log Kow (version 1.68 estimate): -7.45
MOL FOR: C16 H38 N2 O2
MOL WT : 290.49
[hydroxy, aliphatic attach]
[+5 valence; single bonds;no H attach]
Log Kow =
KOWWIN estimates a log Kow for C-Quart of -7.45. The KOWWIN output
illustrates that the chemical structure does not correctly represent
C-Quart with the two positively charged nitrogen atoms. KOWWIN is not
able to properly represent the structural formula, but correctly
identifies the fragment as ‘>N< +5’ without a hydrogen atom attached.
It is also obvious that this fragment is largely responsible for
the low log Kow estimated. As is evident from the extract of the help
file of KOWWIN (see below), this fragment was represented in the
training set (14 substances) and the validation set (92 substances), as
shown in the following table.
Frequency of occurrence of fragments in the training and
validation sets of the KOWWIN model*
* Max: Maximum number of the fragment
that occurs in any individual substance; Number: Number of individual
substances having the fragment in the dataset
While the >N< fragment is represented in the training and
validation sets by an adequate number of substances, the maximum number
of this fragment in any substance in both the training and validation
set was 1. This introduces some uncertainty in the estimate for
C-Quart, which contains two of these fragments.. If only one >N<
fragment is counted, the log Kow would be -0.846.
Additional calculations using Chemaxon software identified a log P
(identical to log Kow) of -7.2. The method used for calculating LogP in
the Chemaxon software is also based on fragments with predefined values,
with the final log P value being the sum of values for all fragments.
The methodology and datasets are published in the literature.
Log D values (apparent log Kow at specified pH values) also
identified a value of -7.2 at pH values up to at least 10. Further
documentation on the software is available on Chemaxon’s website.
The examples described in this documentation include a quaternary
V. N. et al.: J.Chem.Inf.Comput.Sci., 1989, 29, 3, 163-172; Klopman,
G. et al.: J.Chem.Inf.Comput.Sci., 1994, 34, 752-781
accessed November 2017.
Due to the nature of the substance, log Kow could not be determined
experimentally. Log Kow was therefore estimated with KOWWIN (v. 1.68), a
valid well-documented model. The log Kow is estimated by KOWWIN to be
-7.45, a value supported by additional considerations.
Both the key value derived and supporting information show that log Kow
is below the cut-off values for bioaccumulation in aquatic (log Kow >
4.5) or air-breathing organisms (log Kow > 2 (and log Koa > 5))
according to the ECHA Guidance on PBT/vPvB assessment (v. 3.0, June
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.
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