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EC number: 309-798-8 | CAS number: 101012-97-9
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Adsorption of the substance (represented by its branched and linear isomers) to the solid soil phase is expected.
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 Tridecanamine, N-tridecyl-, branched and linear (CAS 101012 -97 -9) (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.
Therefore, further experimental studies on the adsorption potential are not provided.
Assessment:
Di-tridecylamine, branched and linear (CAS 101012-97-9) is a mixture of (predominantly) di-alkyl amines with varying alkyl-chain length in a range between C24 and C27. The main fraction consists of isomers of di-tridecylamines (C26H55N). Secondary fractions were detected to have chain lengths of C13 and C39. The following structures and relative fractions were proposed:
Table 1: Composition of DTDA (CAS 101012-97-9) according to analytical report 17Y36412 (BASF SE, 2017)
Isomers | Quantity |
Secondary fraction: Isomers of tridecyl amines |
|
Isomers of C13H29N | 0.9 % |
Main fraction: Homologues of Dialkyl amines |
|
Isomers of C24H51N | < 0.1 % |
Isomers of C25H53N | 0.4 – 0.5 % |
Isomers of C26H55N | 92 – 94 % |
Isomers of C27H57N | 0.25 – 0.35 % |
Secondary fraction: Homologues of trialkyl amines |
|
Isomers of C39H79N and C39H81N | < 5.2 % |
To assess the adsorption potential of Tridecanamine, N-tridecyl-, branched and linear (CAS 101012 -97 -9) no experimental data exist. Therefore, the Koc value was estimated using a scientifically acceptable calculation method. At environmentally relevant conditions, the representative isomers of the substance will be predominantly present in their ionised form (pKa = 10.4 - 10.8, SPARC On-line Calculator, BASF SE, 2020, see IUCLID Ch. 4.21). Two of the linear isomers (C39H79N and C39H81N) will be predominantly uncharged at higher pH values (pH > 7) due to the isomers’ pKa of 7.1 and 7.2. 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 branched and linear isomers C13H29N are within the applicability domain of the model, whereas all other isomers are not within the applicability domain. The Koc values of the Franco & Trapp method give a good indication on the adsorption potential of a substance depending on the pH conditions of soil. The method is based on the dissociation constant pKa and the log Kow for the uncharged molecule. The resulting Kocs at pH 7 are in a range between 37832 - 708E5 L/kg and the log Kocs are in a range between 4.58 - 7.85, respectively (see Table 2).
Table 2: Input parameters (log Kow and pKa) and resulting Koc values (log Koc values) of the calculation according to Franco & Trapp
Mol. Formula | CAS No. | logKow* | pKa** | Corrected Koc (logKoc) pH 5 | Corrected Koc (logKoc) pH 7 | Corrected Koc (logKoc) pH 8 |
C13H29N branched | - | 5.11 | 10.41 | 37845 (4.58) | 37832 (4.58) | 36574 (4.58) |
C13H29N linear | 2869-34-3 | 5.25 | 10.41 | 38014 (4.58) | 38001 (4.58) | 37884 (4.58) |
C24H51N branched | - | 10.34 | 10.59 | 43294 (4.64) | 43368 (4.64) | 44042 (4.64) |
C24H51N linear | 3007-31-6 | 10.63 | 10.8 | 49657 (4.70) | 49716 (4.70) | 50257 (4.70) |
C25H53N branched | - | 10.76 | 10.59 | 43294 (4.64) | 43405 (4.64) | 44412 (4.65) |
C25H53N linear | - | 11.12 | 10.8 | 49657 (4.70) | 49751 (4.70) | 50609 (4.70) |
C26H55N branched | - | 11.17 | 10.59 | 43294 (4.64) | 43368 (4.64) | 44042 (4.64) |
C26H55N linear | 5910-75-8 | 11.61 | 10.8 | 49657 (4.70) | 49805 (4.70) | 51144 (4.71) |
C27H57N branched | - | 11.66 | 10.59 | 43295 (4.64) | 43547 (4.64) | 45831 (4.66) |
C27H57N linear | - | 12.1 | 10.8 | 49658 (4.70) | 49886 (4.70) | 51956 (4.72) |
C39H79N branched | - | 16.97 | 10.64 | 44952 (4.65) | 66541 (4.82) | 262355 (5.42) |
C39H79N linear | - | 17.5 | 7.12 | 1130255 (6.05) | 64543584 (7.81) | 132197098 (8.12) |
C39H81N branched | - | 17.28 | 10.40 | 38704 (4.59) | 87561 (4.94) | 529956 (5.72) |
C39H81N linear | 5910-77-0 | 17.72 | 7.19 | 1161723 (6.07) | 70807035 (7.85) | 156265827 (8.19) |
* KOWWIN v1.68 estimation for the uncharged molecule ** pKa from SPARC estimation (see chapter 4.21)
It can be concluded that adsorption of the substance to the solid soil phase is expected.
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