title: Computer simulation of speciation of trivalent aluminum, gadolinium and yttrium ions in human blood plasma.
abstract: The speciation of Al3+, Gd3+ and Y3+ ions in human plasma has been studied by computer simulation using the program HySS2009. A literature computer model of blood plasma was updated and comprised 9 metals, 43 ligands and over 6100 complexes. To this model critically evaluated data of Al3+, Gd3+ and Y3+ constants with blood plasma ligands have been added. Low molecular mass (LMM) speciation of Al3+ ion strongly depends upon the chosen equilibrium model of the metal - phosphate and metal - citrate systems. The obtained computer simulation of LMM speciation data of Al3+ ion were: AlPO4Cit (40.7%), AlPO4CitOH (22.9%), AlCitOH (19.2%) and AlPO4(OH) (12.7%) (% of total LMM Al species pool); for Gd3+ ion: GdAspCit (30%) and GdCit(OH)2 (20%) (% of total [Gd]) and for Y3+ ion: YCit (48%), Y(CO3)2 (32%) and Y(CO3) (11%) (% of total [Y]). Citrate appears as the important binding and mobilizing ligand for all examined ions, while the dominating species are the ternary ones.
authors.forename: Ivan
authors.initials: I
authors.lastname: Jakovljević
authors.forename: Đorđe
authors.initials: Đ
authors.lastname: Petrović
authors.forename: Ljubinka
authors.initials: L
authors.lastname: Joksović
authors.forename: Ivan
authors.initials: I
authors.lastname: Lazarević
authors.forename: Predrag
authors.initials: P
authors.lastname: Đurđević
mesh_terms: D000535:Aluminum / Q000097:blood / Q000737:chemistry*; D002951:Citrates / Q000737:chemistry*; D003198:Computer Simulation; D005682:Gadolinium / Q000097:blood / Q000737:chemistry*; D006801:Humans; D008954:Models, Biological; D015019:Yttrium / Q000097:blood / Q000737:chemistry*
chemical_list: D002951:Citrates; D015019:Yttrium; D005682:Gadolinium; D000535:Aluminum