Reaction products of fatty acids, tall oil and fatty acids, C18 unsaturated, trimers and fatty acids, C18 unsaturated, dimers with (9Z)-octadec-9-en-1-amine

Bioaccumulation: aquatic / sediment

Description of key information

BCF: 524 for one of the main components (Oleylamine) of  Fatty acids , tall oil compd. with Oleylamine based on Catalogic 5.11.9 estimations taking into account mitigating factors like size, metabolism.

Key value for chemical safety assessment

BCF (aquatic species):

524 L/kg ww

Additional information

 

Fatty acids, tall oil, compd. with oleylamine 

The substance Fatty acids, tall oil, compd. with oleylamine is the salt of the components Fatty acids, tall oil (CAS:61790-12-3) monomers, dimer and trimers and oleylamine (CAS: 112-90-3). Once the substance is entering the aquatic environment it is expected that the substance with a surplus of water dissociates into its two main components Fatty acids, tall oil monomers, dimer and trimers and oleylamine. Based on this assumption it is justified to evaluate both components with regard to their behavior in the environment individually.

 

Oleylamine:

No bioaccumulation data are available for the oleylamine. Therefore, in a weight of evidence approach oleylamine is evaluated. For oleylamine estimations were performed using 3 different QSAR models, Catalogic vs. 5.11.9 (base-line model 2.05) and BCFBAF vs.3.01using the “regression-base model” as well the “Arnot-Gobas model for upper trophic” taking into account metabolism.

 

BCF estimations were modeled by Catalogic vs. 5.11.9 (base line model 2.05) for oleylamine. The model takes into account the influence of mitigating factors like ionization of the molecule, water solubility, size and metabolism. The molecular size was calculated to be 16.84Å. Based on the estimations for oleylamine with a BCF value of 524 L/kg (log BCF=2.72), it is concluded that oleylamine does not significantly bioaccumulate in organism.

 

EPISuite v4.1/BCFBAFv3.01: The BCF was estimated to be in a range of 1930 L/kg (Log BCF: 3.28) based on the regression-based method whereas the BCF estimation based on Arnot-Gobas upper trophic predict a BCF of 996 L/kg (Log BCF: 2.99). Metabolism in fish was predicted to produce 5 types of primary metabolites.

 

CONCLUSIONS

None of the used models predicted a significant bioaccumulation in organisms. In a weight of evidence it is concluded that Oleylamine has a low bioaccumulation potential, but a classification with regard to bioaccumulation is not necessary.

 

Fatty acids, tall oil monomers and dimers

EPISuite v4.1/BCFBAFv3.01:BCF estimations using BCFBAF vs. 3.01 are performed for the main confirmations of Fatty acids , tall oil monomers and dimers. The BCF values are in a range of2.83-2.97 (Log BCF (690-941) for the monomers and 0.89-0.94 (Log BCF:-0.027 - -0.048) for the dimers according to the Arnot-Gobas method on upper trophic and 56 (Log BCF 1.75) for the monomers and 3.162 (Log BCF: 0.5) for the dimers according to the regression based method. Based on the BCF estimates it is concluded that the Fatty acids, tall oil monomers and dimers display no significant bioaccumulation potential.

 

CATALOGIC v.5.11.9: BCF calculations using the CATALOGIC v.5.11.9 BCF base-line model for representatives of the monomers and for four main representative four conformations of Fatty acids, tall oil are performed. The BCF model calculates the BCF implicating the estimated log Kow value of 7.17-7.64 for the monomers and 13.1 - 14.7 for the dimers. Furthermore, the influence of mitigating factors like ionization of the molecule, water solubility, size and metabolism are also considered by the model.

 

Besides metabolism also the relatively low water solubility and the molecular size reduce the log BCF as estimated by the model. Both parameters are discussed within the literature whether certain threshold values are suitable as cut-off criteria for indication of limited bioaccumulation. Regarding molecular size, the PBT working group on hazardous substances discussed a maximum diameter of > 17.4 Å (Comber et al., 2006). The average diameter of the isomers are determined to be 16.1-16.8 for the monomers and 24.6 - 28.9 Å (DiamMax-Average) for the dimers, depending on their conformation. When used as single mitigating factors (no combination with other factors), metabolism and size reduce the overall bioaccumulation. All in all, based on the predicted BCF of 0.873-108 L/kg (monomers and dimers), a significant bioaccumulation is not expected in animal tissues. The structure of the main components of the test item is covered by 100 % by the mechanistic applicability domain.

 

Conclusion:                               

For main representative structures of the monomers and dimers of Fatty acids, tall oil, estimations were performed using 3 different QSAR models, Catalogic vs. 5.11.9 (base-line model 2.05) and BCFBAF vs. 3.01 using the “regression-base model” as well the “Arnot-Gobas model for upper trophic” taking into account metabolism. Results similar for the dimer structures are also expected for the trimer structures of Fatty acids, tall oil. The molecules are even larger (> 17.2Å) , have a bigger molecular size and have a probably higher Log Pow values (>>> 10) than the dimer structures and have therefore even a smaller potential to bioaccumulate than the dimers. Based on the estimation results it is concluded that Fatty acids, tall oil do not bioaccumulate in organism.

 

Overall conclusion for Fatty acids, tall oil compd. with oleylamine

The UVCB- substance Fatty acids, tall oil compd. with oleylamine is the salt of the components Fatty acids, tall oil and oleylamine. Once the substance has entered the aquatic environment, it is expected that the salt dissociates into its components oleylamine and Fatty acids, tall oil. For both components individual simulations have been performed with regard to bioaccumulation. Whereas for Fatty acids tall oil there is no indication to bioaccumulate, there is a slight but not significant potential for bioaccumulation for Oleylamine. Based on the results for the individual components it is concluded that for Fatty acids, tall oil compd. with oleylamine in the aquatic environment there is only a slight but no significant potential for bioaccumulation.