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PBT assessment

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PBT assessment: overall result

PBT status:
the substance is not PBT / vPvB
Justification:

PBT / vPvB - Assessment for the parent compound


Based on the results and evidences set up above, it can be concluded that the substance is considered to be potentially P/vP, from a precautionary point of view.


However, the substance is not B/vB based on estimated BCF values considering mitigating factors like biotransformation, water solubility and molecular size In addition, due to the very low water solubility (< 2 µg/L) exposure of aquatic organisms to significant amounts is unlikely. Therefore, unacceptable risks due to possible bioaccumulation are not expected.


The substance is neither chronically nor acutely toxic to aquatic organisms. The lowest chronic value is clearly greater than 0.01 mg/L. Additionally, the water solubility of the substance is very low (< 0.002 mg/L). However, the substance is classified as toxic for reproduction category 3 (Repr. 2; H361) as well as toxic to specific target organs after repeated exposure (STOT Rep. Exp. 2; H373); therefore, the substance is assessed to be T.


Overall, the substance is P/vP from a precautionary point of view and T, but not B/vB, therefore it can be concluded that the substance is not PBT or vPvB.


PBT / vPvB – Assessment for modelled metabolites of tris-2-ethylhexylamine (CAS 1860-26-0):


ECHA Guidance on information requirements and chemical safety assessment (v3.0, June 2017), Chapter R.11.4.1 specifies that “Constituents, impurities and additives should normally be considered relevant for the PBT/vPvB assessment when they are present in concentration of ≥ 0.1% (w/w)” […] “Similar arguments apply to relevant transformation/degradation products”.


In order to identify the relevant degradation products of the main constituents of 2-ethylhexylamine (CAS 1860-26-0) as a standard information requirement according to Column 1, Section 9.2.3. of Annex IX to REACH and for purposes of an assessment of potential PBT/vPvB properties, the metabolites were modelled using CATALOGIC 301C v11.16 (OASIS CATALOGIC v5.14.1.5).


Overall, the CATALOGIC 301C v11.16 calculated 33 metabolites (Table 1) identifying 16 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥ 0.001 [mol/mol parent]).


 


Table: QSAR prediction for CAS 1860-26-0 using CATALOGIC 301C v11.16 (OASIS CATALOGIC v5.14.1.5; metabolites with a quantity > 0.001 mol/mol parent after 28 d are highlighted by grey background and bold type; metabolite no: according to (Q)SAR model Catalogic v11.16)







































































































































































































































































































































































































#



Metabolite
(no)



 



Smiles



Quantity
(mol/mol parent)



LogKow



BOD prediction
(% after 28 d)



BCF including mitigating factors



PBT-Assessment
(ECHA disseminated substances)



parent



1



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC



0.701



10.1



7%



6.9



 



1



26



 



CCCCC(CC)CN(CC(CC)CCCC)CC(=O)CC



0.056



7.0



4%



5.4



not listed



2



33



 



CCCCC(CC)CN(CC(CC)CCCC)CC(=O)CCCC



0.054



7.9



4%



5.8



not listed



3



16



 



CCCCC(CC)CN / 2-ethylhexylamine / CAS 104-75-6



0.041



2.7



40%



33.9



not PBT/vPvB



4



4



 



CCCCC(CC)C(O)=O / 2-ethylhexanoic acid / CAS 149-57-5



0.031



3.0



77%



5.5



not PBT/vPvB



5



25



 



CCCCC(CC)CN(CC(CC)CCCC)CC(O)(CC)CC(O)=O



0.031



3.2



14%



8.7



not listed



6



32



 



CCCCC(CC)CN(CC(CC)CCCC)CC(O)(CCCC)CC(O)=O



0.031



4.2



15%



20.4



not listed



7



5



 



CCCC=C(CC)C(O)=O / 2-ethylhex-2-enoic acid / CAS 5309-52-4



0.027



2.9



67%



13.5



not listed



8



6



 



CCCC(O)C(CC)C(O)=O



0.024



1.4



66%



3.2



not listed



9



8



 



CCCC(=O)C(CC)C(O)=O



0.020



0.9



91%



3.2



not listed



10



2



 



CCCCC(CC)CNCC(CC)CCCC / Bis(2-ethylhexyl)amine / CAS 106-20-7



0.015



6.6



44%



871



not PBT/vPvB



11



3



 



CCCCC(CC)C=O / 2-ethylhexanal / CAS 123-05-7



0.010



2.7



78%



3.8



not listed



12



27



 



CCCCC(CC)CN(CC(CC)CCCCO)CC(=O)CC



0.005



5.5



23%



4.8



not listed



13



28



 



CCCCC(CC)CN(CC(CCCC)CCO)CC(=O)CC



0.005



5.5



13%



4.8



not listed



14



35



 



CCCCC(CC)CN(CC(CC)CCCCO)CC(=O)CCCC



0.004



6.5



22%



5.2



not listed



15



36



 



CCCCC(CC)CN(CC(CCCC)CCO)CC(=O)CCCC



0.004



6.5



13%



5.2



not listed



16



34



 



CCCCC(CC)CN(CC(CC)CCCC)CC(=O)CCCCO



0.002



6.5



22%



5.2



not listed



17



37



 



CCCCC(CC)CN(CC(CC)CCCC)C(O)C(CC)CCCC



1.17E-08



8.6



47%



n.a. 



n.a. 



18



11



 



CC(O)CC(O)=O



0



-0.5



100%



n.a. 



n.a. 



19



12



 



CC(=O)CC(O)=O



0



-1.0



100%



n.a. 



n.a. 



20



10



 



CC=CC(O)=O



0



0.9



100%



n.a. 



n.a. 



21



9



 



CCCC(O)=O



0



1.1



100%



n.a. 



n.a. 



22



24



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CC(O)=O



0



4.7



16%



n.a. 



n.a. 



23



30



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CCCC)CC=O



0



8.6



17%



n.a. 



n.a. 



24



20



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC(O)=O



0



5.7



23%



n.a. 



n.a. 



25



19



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCC=O



0



8.6



24%



n.a. 



n.a. 



26



18



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CCCCO



0



8.7



24%



n.a. 



n.a. 



27



29



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CCCC)CCO



0



8.7



17%



n.a. 



n.a. 



28



31



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CCCC)CC(O)=O



0



5.7



16%



n.a. 



n.a. 



29



22



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CC(O)CC(O)=O



0



4.2



22%



n.a. 



n.a. 



30



23



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CC(=O)CC(O)=O



0



3.6



22%



n.a. 



n.a. 



31



7



 



CCCC(O)=C(CC)C(O)=O



0



2.0



91%



n.a. 



n.a. 



32



21



 



CCCCC(CC)CN(CC(CC)CCCC)CC(CC)CC=CC(O)=O



0



7.0



23%



n.a. 



n.a. 



33



13



 



CC(O)=O



0



0.1



100%



n.a. 



n.a. 



 n.a. – not assessed. Metabolites with a quantity < 0.001 mol/mol parent after 28 d are not considered being relevant for the PBT/vPvB assessment and, therefore their PBT/vPvB status and BCF value were not assessed.


 


Persistence (“P/vP”):


In order to assess the biodegradation potential of the relevant degradation products, the (Q)SAR models CATALOGIC 301C v11.16 was applied.    


- CATALOGIC 301C v11.16 (OASIS Catalogic v5.14.1.5) predicted for the substance 33 metabolites, identifying 16 metabolites as relevant degradation products in terms of PBT/vPvB assessment, with an estimated quantity of ≥ 0.1% (for details see ‘Attached background material’ of the respective Endpoint Study Record). Five of the relevant metabolites were calculated to be readily biodegradable (≥ 60% after 28 days, based on BOD). The other relevant metabolites were estimated to be not readily biodegradable (4 to 44% after 28 days, based on BOD). In conclusion, the majority of the predicted metabolites present in a concentration of ≥ 0.1% (equivalent to >=0.001 mol/mol parent) are estimated to be not readily biodegradable.


The degradation products of tris-2-ethylhexylamine (CAS-1860-26-0) which are predicted to be not readily biodegradable should be considered as potentially P/vP from a precautionary point of view.


 


Bioaccumulation (“B/vB”):


Eight of the relevant modelled degradation products of the substance were estimated to exhibit log Kow values of ≥ 4.5 (see Table 1), thereby fulfilling the screening criteria for bioaccumulation (B/vB) as laid down in Section 3.1 of REACH Annex XIII.


However, the BCF model (CATALOGIC v.5.14.1.5 BCF base-line model v04.11) calculated the BCF values for the 16 predicted relevant metabolites, described above. The influence of mitigating factors like ionization of the molecule, water solubility, size and metabolism were also considered by the model. Taking into account all mitigation factors the BCF values were reduced. Overall the BCF values calculated for all relevant metabolites range between 3.2 and 871 including all mitigation factors. Therefore, it can be concluded, that all (relevant) predicted metabolites are not expected to significantly accumulate.


Based on the estimation data available for the modelled metabolites, all (relevant) metabolites of the substance are concluded to be “not B” and “not vB”.


 


Toxicity (“T”):


As the predicted degradation products are not likely to fulfill both the P/vP and B/vB criteria, no information was collected on their toxicity properties.


 


Overall conclusion:


1.  Sufficient test data are available to assess the PBT/vPvB properties of the substance.


2.  Potentially relevant degradation products were modeled using (Q)SAR model CATALOGIC 301C v11.16 (OASIS CATALOGIC v5.14.1.5):


2a. Based on modeled data relevant degradation products present in concentration of ≥ 0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥0.001 [mol/mol parent]) do neither fulfill the PBT criteria (not PBT) nor the vPvB criteria (not vPvB).


2b. However, 11 predicted relevant metabolites present in concentration of ≥0.1% (equivalent to quantity setting in OASIS CATALOGIC: ≥0.001 [mol/mol parent]) should be considered as potentially P/vP from a precautionary point of view.


 


In conclusion, the substance and its relevant metabolites are not PBT/vPvB.