Registration Dossier
Registration Dossier
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EC number: 282-775-7 | CAS number: 84418-63-3
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
log Koc > 5 (read across)
log Koc: 7.9-15.2 (KOCWIN v2.0)
Key value for chemical safety assessment
Additional information
No experimental studies investigating the adsorption/desorption potential of 3,5,5 trimethylhexanoic acid, mixed esters with dipentaerythritol (CAS 84418-63-3) are available. In accordance to Regulation (EC) No 1907/2006 Annex XI, 1.5 a read across to a structurally similar analogue substance dipentaerythritol ester with fatty acids, C5 and C9iso (CAS 647028-25-9) was conducted to fulfill the data requirements according to Annex VII-IX of 3,5,5 trimethylhexanoic acid, mixed esters with dipentaerythritol (CAS 84418-63-3) in regard to adsorption/desorption. This read across is justified in detail in the overall summary (IUCLID section 5) and within the analogue justification in IUCLID section 13.
The adsorption/desorption potential of the read across substance dipentaerythritol ester with fatty acids, C5 and C9iso (CAS 647028-25-9) was analysed in a HPLC screening study according to GLP and "OECD draft document (1997): Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using HPLC" (Lumsden, 2000). The test substance was analysed for its elution behaviour by comparison with 11 reference substances using HPLC method. The retention time of the test substance exceeded the range of the calibration curve and therefore, the log Koc is not given as distinct value but stated to be > 5.63 (highest log Koc among reference substances).
Additionally, the QSAR model KOCWIN v2.0 based on molecular conductivity index (MCI) was used. The log Koc was calculated to be 7.95 - 15.2 supporting the result from the read across substance. Based on the results from the structurally related read-across substance (in accordance to Regulation (EC) No 1907/2006 Annex XI, 1.5), which is characterized by a similar environmental fate profile and structure, it can be concluded that 3,5,5 trimethylhexanoic acid, mixed esters with dipentaerythritol (CAS 84418-63-3) has a high adsorption potential to organic particles in soil and sediment.
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