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EC number: 288-927-9 | CAS number: 85940-40-5
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption to solid soil phase is expected.
Key value for chemical safety assessment
Additional information
The available experimental study according to OECD guideline 121 (BASF SE, 2013) revealed that the compound is expected to adsorb to the solid soil phase. The test item eluted in two parts under the conditions applied. The first part eluted in three broad peaks in the range less or equal to DDT (log Koc = 5.63). The second (main) part eluted in two broad peaks after the retention time of DDT. For the elution of the main part of the test item the conditions had to be modified (the calculation of the area % were performed underthese conditions as well).
| log Koc | ||
| 1st peak | < 1.8 | approx. 19 area% (sum 1st - 3rd peak) |
| 2nd peak | 4.6 | |
| 3rd peak | 5.5 | |
| End of the 3rd peak | > 5.63 | |
| Main part | > 5.63 | approx. 81% area% |
Additionally, as the substance is an uvcb the Koc and logKoc values were calculated for representative components. The following components have been taken into account:
| SMILES | Koc | logKoc |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 10000000000 | 11.1328 |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCNCCNC(=O)CCCCCCCCCCCCCCCCC | 10000000000 | 10.3368 |
| CCCCCCCCCCCCCCCCCC1=NCN(C1)CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 10000000000 | 14.9754 |
| CCCCCCCCCCCCCCCCCC(=O)NCCNCCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 10000000000 | 15.207 |
| CCCCCCCCCCCCCCCCCC(=O)NCCN(CCNCCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 10000000000 | 20.0773 |
| CCCCCCCCCCCCCCCCCC1=NCCN1CCN(CCNCCN(CCNC(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCC | 10000000000 | 19.8544 |
The Koc estimations are based on the molecular connectivity index (MCI) and refer to the uncharged molecules. However, under environmental conditions from pH 4 to pH 9 the single components are expected to be present as positively charged molecules with a differing amount of positively charged nitrogen atoms. Due to these multiple charges a proper Koc correction according to Franco & Trapp (2008) is not possible. Therefore, the values stated here refer to the uncharged molecule. As mentioned above, it is expected that under environmental conditions the single components are present as positively charged molecules. Cations generally adsorb stronger to soils, sediment and humic acids containing organic carbon and clay than their neutral counterparts. Therefore, in addition to the estimations on the uncharged molecules, it is expected that the single components have the potential to adsorb to soil and sediment. In conclusion, adsorption to solid soil phase is 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, 27(10), 1995-2004 In conclusion, the uvcb compound is expected to adsorb to the solid soil phase.
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