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EC number: 265-512-0 | CAS number: 65140-91-2
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
At contact with water the present compound dissociates into its organic fragments and the inorganic Ca part (like a divalent salt). Therefore, the assessment of the adsorption potential was conducted with the single organic fragment. However, for the sake of completeness the Koc (log Koc) for the whole complex was calculated as well but not considered any further. Table 1 gives an overview of the Koc (log Koc) values for the uncharged molecules.
Table 1: Koc (log Koc) values for the uncharged complex and the uncharged fragment (calculated with EPISuite v4.10, KOCWIN v2.00).
| SMILES | Koc | log Koc | Remarks |
| CCOP(=O)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O[Ca]OP(=O)(Cc2cc(c(c(c2)C( C)(C)C)O)C(C)(C)C)OCC | 349000000 | 8.5428 | Koc estimate from MCI |
| 6204 | 3.7926 | Koc estimate from log Kow | |
| CCOP(=O)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O | 1493 | 3.1742 | Koc estimate from MCI |
| 633.3 | 2.8016 | Koc estimate from log Kow |
The calculated pKa of 2.19 (SPARC v4.6, 2012) indicates that the fragment exists almost entirely as an anion under environmental conditions (pH 4 to 9). In contrast to positively charged cations which generally adsorb stronger to sediment and soils containing organic carbon and clay than their neutral counterparts, anions are expected to adsorb to a lesser extent to soil, sediment and humic acids because these are negatively charged as well. Regarding the charged molecule at pH 7 the log Koc was estimated to be 1.93 (Koc = 84) following the method of Franco & Trapp (2008) and using the pKa of 2.19 (SPARC v4.6). Table 2 summarises the corrected Koc (log Koc) values.
Table 2: Overview of the corrected log Koc values of the fragment following the method of Franco & Trapp (2008).
| SMILES | Input parameter | Corrected Koc (log Koc) | |||
| log Kow* | pKa** | pH 4 | pH 7 | pH 9 | |
| CCOP(=O)(Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)O | 3.50 | 2.19 | 137 (2.14) | 84 (1.93) | 84 (1.93) |
* KOWWIN v1.68 estimation for the uncharged molecule
** pKa from SPARC v4.6 estimation
In conclusion, the corrected log Koc values < 3 at the relevant pH range of pH 4 to 9 as well as the negative charge of the compound clearly indicate that adsorption to the solid soil phase is not expected.
Franco A., Trapp S., 2008. Estimation of the soil-water partition coefficient normalized to organic carbon for ionizable organic chemicals. Environmental Toxicology and Chemistry, Vol. 27, No. 10
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