Fundamental QSARs for metal ions. (2012)

• Record Type: Book
• Further Information: Note: John D. Walker, Michael C. Newman, Monica Enache.
• Other Names: Walker, John D, 1945-; Enache, M, 1969-; Newman, Michael C
• Contents: Introduction; The Concept of Structure-Activity Relationships (SARs); Metals in the Molecular Environment; Metals in and Effect on Whole Organisms; ; Electronic Structure of Metals and Atomic Parameters ; About QSAR and the Descriptors of Chemical Structure; General Properties of Metals; Characterization of Metals According to Their Electronic Configuration; ; Properties of Metals and Metal Ions Related to QSAR Studies ; Properties of Metals and Metal Ions as Tools in Quantitative Structure-Activity Relationship (QSAR) Studies; Electrochemical Characteristics of Metals; Metal Ions in a Coordination Environment; Properties of Metal Ions Relevant to Ionic and Covalent Bonding Tendencies; Brønsted Acidity of Metal Ions; Solubility of Metal Compounds and Metal Ion Hydration; ; Descriptors for Organometallic Complexes ; Definitions; Methods and Computer Programs; Examples of Descriptors; Examples of Descriptors Calculation for Organometallic Complexes Appendix A 4.1: List of PRECLAV Whole Molecule Descriptors ; ; QSARs for Predicting Cation Toxicity, Bioconcentration, Biosorption, and Binding ; Introduction; Most Common Physicochemical Properties Used to Predict Cation Toxicity; Less Common Physicochemical Properties Used to Predict Cation Toxicity; Nonphysicochemical Properties Used to Predict Cation Toxicity; Physicochemical Properties Used to Predict Cation Binding; Physicochemical Properties Used to Predict Cation Bioconcentration; Physicochemical Properties Used to Predict Cation Biosorption; ; QSARs versus BLM ; Introduction; BLM; QSARs versus the BLM; ; Regulatory Limits and Applications ; Regulatory Limits; Regulatory Applications; Future Considerations; ; Constructing QSARs for Metal Ions ; Selection and Transformations of Explanatory Variables; Selection and Adjustment of Independent Variables; Quantitative Ion Characteristic-Activity Relationship (QICAR) Models; Appendix 8.1: SAS Bacterial Bioluminescence EC50 QICAR Data Set; Appendix 8.2: SAS Bacterial Bioluminescence Binary Metal Mixture Example
• Publisher Details: Place of publication not identified : CRC Press
• Publication Date: 2012
• Extent: 1 online resource, illustrations
• Subjects: 572.8; QSAR (Biochemistry); Metal ions -- Toxicity testing; Structure-activity relationships (Biochemistry); SCIENCE / Chemistry / Inorganic; SCIENCE / Chemistry / General; MEDICAL / Biochemistry
• Languages: English
• ISBNs: 9781420084344; 1420084348
• Access Rights: Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
• Access Usage: Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.