Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
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: 939-489-9 | CAS number: -
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption to solid soil phase is not expected.
Key value for chemical safety assessment
Additional information
The Koc of the Reaction product of 2,4-Dinitrotoluene and 2,6-Dinitrotoluene and hydrogen (EC 939-489-9) was determined according to OECD 121 (BASF SE, 2011, report no. 11L00071). The Koc was determined for the ionised molecule at pH 7 and for the non-ionised molecule at pH 10. At pH 7 the log Koc was determined to be 1.2. At pH 10 the log Koc was determined to be larger than 5.63. In addition, the adsorption of the reaction product on activated sludge was determined according to ISO 18749 test (BASF, 2013). The adsorption (measured by DOC-removal) was lower than 10% after 72h.
In order to assess the adsorption potential of the substance, the Koc value was also estimated using QSAR models for 2-methylcyclohexane-1,3-diamine (CAS 13897-56-8) and 4-methylcyclohexane-1,3-diamine (CAS 13897-55-7) which are representative constituents of the reaction product of of 2,4-Dinitrotoluene and 2,6-Dinitrotoluene and hydrogen (MCDA EC 939-489-9). According to the MCI method of the KOCWIN v2.00 module of EPI Suite v4.11, the 2-methylcyclohexane-1,3-diamine (CAS 13897-56-8) has a Koc of 11.86 and the 4-methylcyclohexane-1,3-diamine (CAS 13897-55-7) has a Koc of 11.62. The MCI module is more reliable than the log Kow method of KOCWIN v2.00, which estimates the KOC based on the n-octanol/water partition coefficient (measured log Kow: 0.12, BASF SE, Rep. 11L00071, 2011). The latter method resulted in a Koc of 1.89. These estimates are representative for uncharged molecules; however, the substances are not within the applicability domain of the estimation model, thus the Koc values for both constituents may be overestimated.
At environmentally relevant conditions the Reaction product of 2,4-Dinitrotoluene and 2,6-Dinitrotoluene and hydrogen (EC 939-489-9) is present in ionized form (pKa=10.4 BASF SE, Rep. 11L00071, 2011 see IUCLID Ch 4.21). Therefore, the adsorption coefficient was calculated according to Franco & Trapp (2008, 2009, 2010) to correct for the charged molecule at pH 5, 7, and 8. This pH range is representative for 98% of the European soils. The model is not yet validated; in addition, the applicability domain is not clearly defined. Nevertheless, the Koc values of the Franco & Trapp method give a good indication on the adsorption potential of a substance depending on the pH conditions of soil. The method is based on the dissociation constant pKa and the log Kow for the uncharged molecule. The resulting Koc at pH 5-8 is 53 L/kg (log Koc:1.73). Based on the available information on the log Koc (log Koc = 1.2, pH 7, OECD 121, BASF SE, 2011, rep. 11L00071) and supported by a weight-of-evidence approach from calculated data, it can be concluded that adsorption to the solid soil phase of MCDA (EC 939 -489 -9) is not expected under environmentally relevant conditions.
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.
