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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 208-536-9 | CAS number: 532-40-1
Endpoint summary
Administrative data
Description of key information
Additional information
There is only limited data available for the environmental fate of the target substance 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium chloride (CAS 532-40-1). Therefore, a read-across approach was pursued to compile relevant data from a structurally and chemically closely related source substance in order to fulfill the standard information requirements laid down in Annex XI, 1.5 of the REACh Regulation (EC) No 1907/2006. According to Article 13 (1) of the regulation, “information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI are met.” In regard to the general rules for grouping of substances and the read-across approach, the regulation specifies (Annex XI, item 1.5) that substances may be predicted as similar provided that their physico-chemical, toxicological and ecotoxicological properties are likely to be similar or follow a regular pattern as a result of structural similarity.
The target substance is a mono-constituent substance and is the chloride salt of the selected source substance 2-{3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl hydrogen phosphate (CAS 10023-48-0). Based on the high degree of similarity between the physico-chemical properties of the target and source substance, the target substance is expected to have a similar environmental fate profile as the source substance. Thus, the source substance is considered a suitable representative for the assessment of the stability and ready biodegradability of the target substance. A detailed read-across justification is provided in IUCLID section 13 of the technical dossier.
Since the target substance is an ionisable salt and QSAR models cannot evaluate salts, the pKa values and log D profile were estimated for the corresponding acid form (CAS 10023-48-0) of the target substance. The calculated pKa values are 0.92, 4.76, and 6.22 (SPARC v4.6). A total of 12 chemical species were identified, three of which are relevant at environmentally relevant pH values from 4 to 9 (speciation plot, SPARC v4.6). The log D profile shows that the substance is generally hydrophilic between pH 0 and 14 and that its hydrophilicity increases with increasing pH values (SPARC v4.6).
The overall low log D (-3.3 to -8.0, pH 0 - 14), low log Kow (-4.7, EU method A.8), high water solubility (176 g/L at 20 °C, OECD 105, Flask Method) and the low, calculated log Koc (0.80, pH 7, pKa 6.22, ChemProp v6.5, acid model) indicate that water is the main compartment for environmental distribution. Furthermore, the substance is characterized by low vapor pressure (< 1.3E-08 hPa at 20 °C, OECD 104) and is therefore not expected to evaporate into the atmosphere. Experimental studies testing the closely related source substance (CAS 10023-48-0) indicate that the target substance is not readily biodegradable according to OECD criteria (39% ThODNH4 in 28 d/25% ThODNO3 in 28 d, OECD 301F) and hydrolytically stable for ≥ 30 d at environmentally relevant conditions (25 °C, pH 4.6 – 9.0). However, considering the low log Kow and log D profile, the potential for bioaccumulation is low.
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.
