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EC number: 701-068-0
CAS number: 2156592-58-2
Weight of evidence is based on various studies performed according to relevant guidelines: due to the substance properties (strong bases, fully ionized at environmental pH; surface active compounds), according to EU method A.9, Pow was determined as the ratio of solubility in n-octanol (free amine) and water (hydrochloride of n-alkylamine). The highest resulting value from a homologous series of n-alkylamines is used for the category (worst case).
Sorption characteristics and the potential to form aggregates
(surface active compounds) prevent a reliable measurement of the
partition coefficient for primary fatty amines (PFA). PFA are difficult
substances with regard to the determination of the partitioning
coefficient n-octanol water (Pow): the compounds are strong bases (pKa
10.6), such that at neutral pH (pH 7) these compounds are ionised
(primary ammonium ion) by 99.98%. The resulting primary ammonium
derivative is surface active.
According to EU method A.9 (Partition Coefficient), neither of the
two alternative methods outlined do fully apply:
The shake-flask method is not applicable to surface active materials: In
conclusion, it could only be applied to a highly alkaline solution (pH
13 or higher), where less than 1% is present as primary ammonium ion and
surface activity is thus minimal.
The HPLC method is neither applicable to surface active materials nor to
strong bases. While ionisable compounds may be tested in buffered
solutions, column properties do not allow for pH-values above 8, such
that only the primary ammonium derivative can be tested, which is
According to EU method A.9, for such compounds Pow should be
calculated from the solubilities in water and n-octanol. The present WOE
approach follows this recommendation:
The relevant water solubility is the one of the alkyl ammonium
derivative, i.e. the hydrochloride of the respective n-alkylamine.
Given the equilibrium in water between the alkyl ammonium ion and
the free amine, relevant for octanol solubility is the one determined
from the free amine (uncharged).
To choose a relevant
worst-case key value for risk assessment, the following table presents
available experimentally determined water solubilities (CMCs) of
alkylamine hydrochlorides, together with experimental values for octanol
solubilities of their respective free amine. Resulting calculated
partition coefficients n-octanol/water are given in the table:
Table 1: Resulting
partition coefficient n-octanol water (Pow) calculated from water
solubilities (alkyl amine hydrochlorides) and n-octanol solublities
Solubility in octanol (20°C) [g/L]
Solubility in water (25°C) (CMC) [g/L]
As could be expected, a
clear increasing trend for Pow becomes obvious with increasing
carbohydrate chain length.
The highest log Pow
value (4.33) is resulting for(Z)-Octadec-9-enylamine, and
this value is used as the worst-case key value for the whole category:
key value log Pow: 4.33 ((Z)-Octadec-9-enylamine)
Clariant (2008e): Dodecylamine Hydrochloride, Solubility in water,
Critical micelle concentration, Report No.: 08-36296.1
Clariant (2009g): Octadecylamine, Solubility in n-Octanol, Report
Clariant (2009h): Oleylamine, Solubility in n-Octanol, Report No.:
Clariant (2009i): Hexadecylamine, Solubility in n-Octanol, Report
Clariant (2009j): Dodecylamine, Solubility in n-Octanol, Report
Clariant (2009k): Tetradecylamine, Solubility in n-Octanol, Report
Clariant (2009q): Oleylamine Hydrochloride, Solubility in water,
Critical micelle concentration, Report No.: 09-67123
Clariant (2009r): Tetradecylamine Hydrochloride, Solubility in
water, Critical micelle concentration, Report No.: 09-63643-1
Clariant (2010v): Hexadecylamine hydrochloride, Solubility in
water, Critical micelle concentration, Report No.: 09-67119
Clariant (2010w): Octadecylamine hydrochloride, Solubility in
water, Critical micelle concentration, Report No.: 09-67120-1
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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