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EC number: 248-607-1
CAS number: 27689-12-9
Validity of Model (OECD 5 principles):
1) Defined endpoint: Partition coefficient
2) Unambiguous algorithm: The predicted value of the log Kow is
calculated through the following equation: log Kow =∑f(j)n(j) + c(j)n(j)
+ 0.229 where f(j) is the coefficient for each atom/fragment), c(j) is
the coefficient for each correction factor, and n(i) is the number of
times the atom/fragment (and correction factor) occurs in the test
3) Applicability domain: The test substance has a molecular weight and
predicted log Kow within the range of the software training set. The
number of each type of fragment defined within the test substance
structure structure is less than the maximum number of that fragment
occurring in a single structure within the software's training set. The
training set contains a wide variety of aromatic compounds, acrylate
esters and aliphatic alcohols which are structurally related to the test
substance. The test substance is therefore within the applicability
domain of this QSAR model.
4) Statistical characterization: Statistical variation of 11 pairs of
experimental and predicted log Kows for 11 representative analogous
substances indicate that there is a 0.989 correlation coefficient
(r-squared), a standard deviation of 0.162 and an absolute mean error of
0.141. The estimated and experimental data for structural analogs in the
training set are in good agreement and Procrylat is within the
applicability domain of the model.
5) Mechanistic interpretation: In aquatic systems chemicals may
partition to lipid rich tissue of aquatic organisms. Octanol is
considered a reasonable analog for the lipid-rich tissues of aquatic
organisms. The octanol water partition coefficient is representative of
a chemicals tendency to partition to the lipid-rich tissues or remain in
the aqueous phase. The log Kow is a basis by which to assess a chemicals
potential for bioconcentration (via lipid-rich tissue partitioning).
Please see attached QMRF and QPRF for justification of model and
The partition coefficient n-octanol/water of Procrylat was determined
using the KOWWIN v1.68 QSAR as implemented through EPI Suite v4.11.
Water solubility of Procrylat is too low to allow accurate measurement
of partition coefficient by either shake-flask or HPLC method. The
software is an accepted, valid model for estimation of partition
coefficient. The structure is within the parametric domain of the model
(molecular weight, maximum number of structural fragments per structure,
predicted log Kow). The use of this QSAR to predict log Kow for this
substance was determined to be applicable and reliable based on
representation of analogous substances within the training set and
performance statistics (0.989 correlation coefficient (r-squared), a
standard deviation of 0.162 and an absolute mean error of 0.141) derived
from a comparison of experimental and estimated log Kow values for 11
representative analogous substances. This study is classified as an
acceptable QSAR and satisfies the requirements for partition coefficient
study. It is pertinent to the fate of Procrylat and may be used for risk
analysis, classification and labelling, and PBT analysis.
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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