Fundamental Qsars for Metal Ions (Hardcover, New)

IntroductionThe Concept of Structure-Activity Relationships (SARs)Metals in the Molecular EnvironmentMetals in and Effect on Whole OrganismsElectronic Structure of Metals and Atomic ParametersAbout QSAR and the Descriptors of Chemical StructureGeneral Properties of MetalsCharacterization of Metals According to Their Electronic ConfigurationProperties of Metals and Metal Ions Related to QSAR StudiesProperties of Metals and Metal Ions as Tools in Quantitative Structure-Activity Relationship (QSAR) StudiesElectrochemical Characteristics of MetalsMetal Ions in a Coordination EnvironmentProperties of Metal Ions Relevant to Ionic and Covalent Bonding TendenciesBrønsted Acidity of Metal IonsSolubility of Metal Compounds and Metal Ion HydrationDescriptors for Organometallic ComplexesDefinitionsMethods and Computer ProgramsExamples of DescriptorsExamples of Descriptors Calculation for Organometallic Complexes Appendix A 4.1: List of PRECLAV Whole Molecule DescriptorsQSARs for Predicting Cation Toxicity, Bioconcentration, Biosorption, and BindingIntroductionMost Common Physicochemical Properties Used to Predict Cation ToxicityLess Common Physicochemical Properties Used to Predict Cation ToxicityNonphysicochemical Properties Used to Predict Cation ToxicityPhysicochemical Properties Used to Predict Cation BindingPhysicochemical Properties Used to Predict Cation BioconcentrationPhysicochemical Properties Used to Predict Cation BiosorptionQSARs versus BLMIntroductionBLMQSARs versus the BLMRegulatory Limits and ApplicationsRegulatory LimitsRegulatory ApplicationsFuture ConsiderationsConstructing QSARs for Metal IonsSelection and Transformations of Explanatory VariablesSelection and Adjustment of Independent VariablesQuantitative Ion Characteristic-Activity Relationship (QICAR) ModelsAppendix 8.1: SAS Bacterial Bioluminescence EC50 QICAR Data SetAppendix 8.2: SAS Bacterial Bioluminescence Binary Metal Mixture Example