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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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: 205-498-5 | CAS number: 141-75-3
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Parent compound butyryl chloride and hydrolysis product butyric acid:
Adsorption to solid soil phase is not expected.
However, the assessment of the adsorption potential of the parent
compound may be of low relevance, due to the rapid hydrolysis of the
acid chloride in aqueous solutions.
Key value for chemical safety assessment
Additional information
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 the parent compound butyryl chloride (CAS 141-75-3) and its hydrolysis product butyric acid (CAS 107-92-6) (Q)SAR results were used for the estimation of the adsorption potential. 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.
Assessment
Parent compound butyryl chloride (CAS 141-75-3):
The adsorption potential for butyryl chloride was estimated using the MCI and the Kow methods of the KOCWIN v2.00 module of EPI Suite v4.11. These estimates are representative for uncharged molecules. MCI method: Koc = 2.749; log Koc = 0.4392; Kow method: Koc = 9.504; log Koc = 0.9779 (BASF SE, 2022). The substance is within the applicability domain of the model.
Butyryl chloride (CAS 141-75-3) rapidly decomposes in water and forms
HCl (CAS 7647-01-0) and butyric acid (CAS 107-92-6).
Therefore, the model calculation may be of low relevance.
Based on the MCI method of the uncharged molecule, adsorption to the solid soil phase is not expected.
Hydolysis product butyric acid (CAS 107-92-6):
The adsorption potential for butyric acid was estimated using the MCI
and the Kow methods of the KOCWIN v2.00 module of EPI Suite v4.11. These
estimates are representative for uncharged molecules. MCI method: Koc =
2.624; log Koc = 0.4190; Kow method: Koc = 3.915; log Koc = 0.5927 (BASF
SE, 2022). The substance is within the applicability domain of the
model, however the Koc of this structure may be sensitive to pH! The
estimated Koc represents a best-fit to the majority of experimental
values however, the Koc may vary significantly with pH.
The substance ionises in aqueous solutions, 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 method is based on the dissociation constant pKa and the log Kow for the uncharged moelcule. The resulting Koc at pH 7 is 42 L/kg (log Koc = 1.62) (BASF SE, 2022). The substance is within the applicability domain of the model.
Based on the available information for the charged and uncharged molecule, adsorption to the solid soil phase is not expected.
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.
