title: Estimating bioconcentration factors, lethal concentrations and critical body residues of metals in the mollusks Perna viridis and Mytilus edulis using ion characteristics.
abstract: Quantitative structure-activity relationships (QSARs) for metal bioconcentration factors (BCF) and median acute lethal water concentrations (LC50) were developed for two species of mollusks, Perna viridis and Mytilus edulis. These endpoints were related to four metal ion characteristics, the covalent index (chi(2)(m)r) (r represents the ion radius in A), the softness index (sigma(p)), the hydrolysis constant (K(OH)) and the ionic index (Z(2)/r). The BCF and LC50 were significantly correlated to chi(m)(2)r. The coefficients of determination r(2) for the relationships with other metal descriptors were much lower. Critical body residue (CBR) QSARs were derived by multiplying the chi(2)(m)r-based BCF and LC50 regressions. The CBRs were independent of the covalent index chi(2)(m)r, as BCF and LC50 scaled to chi(2)(m)r with slope that had opposite signs. Comparison of the estimated CBRs with independent empirical values confirmed the predicted trends, but substantial deviations were noted too.
authors.affiliation: Department of Environmental Science, Institute for Water and Wetland Research, Radboud University Nijmegen, Nijmegen, The Netherlands.
authors.forename: Maurits
authors.initials: M
authors.lastname: van Kolck
authors.forename: Mark A J
authors.initials: MA
authors.lastname: Huijbregts
authors.forename: Karin
authors.initials: K
authors.lastname: Veltman
authors.forename: A
authors.initials: A
authors.lastname: Jan Hendriks
mesh_terms: D000818:Animals; D001681:Biological Assay; D001692:Biological Transport; D004350:Drug Residues; D004784:Environmental Monitoring; D007928:Lethal Dose 50; D008670:Metals / Q000008:administration & dosage / Q000032:analysis* / Q000378:metabolism / Q000633:toxicity*; D049880:Mytilus edulis / Q000737:chemistry* / Q000378:metabolism; D049883:Perna / Q000737:chemistry* / Q000378:metabolism; D014874:Water Pollutants, Chemical / Q000032:analysis* / Q000378:metabolism
chemical_list: D008670:Metals; D014874:Water Pollutants, Chemical