Registration Dossier
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EC number: 288-107-0 | CAS number: 85650-96-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Oleylamine (CAS 112-90-3): The substance is expected to adsorb to the solid soil phase.
Copper phthalocyanine monosulfonic acid (CAS 28901-96-1): The substance is not expected to adsorb to the solid soil phase.
Key value for chemical safety assessment
Additional information
The Pigment additive KR 1789 Stck. Ber. 100% (CAS 85650-96-0) is composed of Copper phthalocyanine monosulfonic acid (CAS 28901-96-4) and oleylamine (CAS 112-90-3).
In accordance with column 2 of REACH Annexes VIII and IX, the study does not need to be conducted if based on the physicochemical properties the substance can be expected to have a low potential for adsorption (e.g. the substance has a low octanol water partition coefficient), or the substance and its relevant degradation products decompose rapidly. Copper phthalocyanine monosulfonic acid (CAS 28901-96-1) has a log Kow of <-0.11 (see IUCLID chapter 4.7).
Based on the physico-chemical properties of phthalocyanines, adsorption to the solid soil phase is not to be expected.
As the substance contains copper, the adsorption coefficent cannot be estimated using the common and widespread QSAR models as KOCWIN of EPI Suite. The models of EPI Suite are not suited for organometallic compounds which are generally outside the domain.
However, the adsorption coefficient (Koc) of amine compound oleylamine (CAS 112-90-3) was estimated using both models of KOCWIN v2.00 of EPI Suite v4.11 (BASF SE, 2015):
- Using the Molecular Connectivity Index (MCI) which is regarded as more reliable compared to the log Kow method, the log Koc for the uncharged molecule was estimated to be 5.3 (Koc = 1.971E+05 L/kg).
- Based on the estimated log Kow of 7.5 (KOWWIN v1.68), the log Koc was estimated at 5.1 (Koc = 1.127E+05 L/kg) using the log Kow method.
Both estimates refer to the uncharged molecule (pKa 10.4). The pKa of 10.4 indicates that the molecule will exist primarily as a cation in the environment; cations generally adsorb stronger to soils containing organic carbon and clay than their neutral counterparts. Hence, the KOCWIN model may underestimate adsorption to organic carbon since it does not consider the ionic structure of the molecule. Under environmental conditions (pH from 5 to 8) the test substance is almost completely present in its charged form. Regarding the charged molecule, at pH 7 the log Koc was estimated to be 4.58 (Koc = 38204 L/kg) following the method of Franco & Trapp (2008, 2009, 2010), using the pKa of 10.4 and the estimated log Kow for the uncharged molecule of 7.5 as estimation parameter. The correction was performed for pH 5, 7 and 8, which represents 98% of the European soils.
Based on the available calculated data, the amine compound oleylamine (CAS 112-90-3) is expected to adsorb to the solid soil phase.
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of oleylamine (CAS 112-90-3) (Q)SAR results were used for aquatic bioaccumulation.The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on adsorption are not provided.
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.
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