Handbook of Estimation Methods in Ecotoxicology and Environmental Chemistry,9781566702119

Handbook of Estimation Methods in Ecotoxicology and Environmental Chemistry

by ;
Edition: Disk
ISBN13: 9781566702119
ISBN10: 1566702119
Format: Hardcover
Pub. Date: 1997-12-29
Publisher(s): CRC Press
List Price: $240.00

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Summary

This book provides estimation methods for determining a number of physicochemical, biological, and toxicological parameters for common environmentally active chemicals. It helps readers find the right combination of estimation methods to meet the demands for a defined accuracy in various analytical or field situations. Detailed directions for using the enclosed WinTox software to calculate estimations and how to improve the accuracy of those estimations are given.-- Includes WinTox software, a fast and easy-to-use estimation tool-- Covers temperature and pressure properties, solubility data, Henry's constants, adsorption and exchange coefficients, chemical degradation processes, and molecular connectivity-- Gives examples of how to obtain accurate estimates for 12 benchmark chemicals-- Proposes a procedure to be generally applied in solving ecotoxicological management problems-- Provides recommendations on how to find the most useful modeling approach in combination with a selection of parameter estimation methods discussed in the book-- Contains helpful appendices that include definitions and tables that are referred to throughout the text

Table of Contents

Chapter 1. Introduction
1(12)
1.1 The Need for Estimation Methods
1(4)
1.2 A Network of Estimation Methods
5(1)
1.3 The Use of Benchmark Chemicals
6(1)
1.4 Estimation: a Trade off between Complexity and Accuracy
7(6)
PART A Estimation of Physical-Chemical Parameters 13(40)
Chapter 2. Estimation of Critical Temperature, Boiling and Melting Points, Vapor Pressure and Evaporation Rate
13(8)
2.1 Estimation of Critical Temperature and Boiling Point
13(2)
2.2 Estimation of the Melting Point and Vapor Pressure
15(1)
2.3 Estimation of Critical Pressure and Volume
16(3)
2.4 Estimation of Evaporation Rate
19(2)
Chapter 3. Estimation of Solubility and Partition Coefficient
21(6)
3.1 Estimation of the Water Solubility
21(3)
3.2 Estimation of the Partition Coefficient, Octanol-Water, K(OW)
24(1)
3.3 Estimation of Solubility of Various Solvents
25(2)
Chapter 4. Estimation of Henry's Constant, Adsorption Coefficients and Exchange Coefficients
27(8)
4.1 Estimation of Henry's Constant
27(1)
4.2 Estimation of Adsorption Isotherms
28(2)
4.3 Estimation of Air-Soil Exchange Coefficients
30(1)
4.4 Estimation of Air-Water Exchange Coefficients
31(4)
Chapter 5. Estimation of Rate Coefficients of Hydrolysis and Photolysis
35(6)
5.1 Introduction
35(1)
5.2 Estimation of the Rate of Hydrolysis
35(2)
5.3 Estimation of Photochemical Reaction Rate Coefficients
37(1)
5.4 Acid-Base Properties
38(3)
Chapter 6. Application of Molecular Connectivity Index for Estimation of Physical-Chemical Parameters
41(12)
6.1 Introduction
41(1)
6.2 Calculation of Molecular Connectivity Indices
42(2)
6.3 Calculation Examples
44(1)
6.4 Application of MCI for Estimation of Solubility
45(2)
6.5 Application of MCI for Estimation of Octanol-Water Partition Coefficient
47(1)
6.6 Estimation of Adsorption to Soils Expressed as log K(Alpha) by MCI.
48(2)
6.7 Estimation of Henry's Law Constant and Partitioning of VOC by Use of MCI
50(3)
PART B Estimation of Biological Parameters 53(38)
Chapter 7. Estimation of Biodegradation Rate
53(12)
7.1 Definitions
53(2)
7.2 Estimation of Biodegradation Rates
55(6)
7.3 Use of Artificial Intelligence to Assess the Biodegradation Rate
61(4)
Chapter 8. Estimation of the Bioconcentration, Bioaccumulation and Biomagnification Factor
65(8)
8.1 Definitions
65(1)
8.2 Estimation Methods for BCF and BMF
66(7)
Chapter 9. Estimation of Uptake Rate, Uptake Efficiency and Excretion Rate
73(2)
9.1. Definitions
73(1)
9.2. Estimation Methods
73(2)
Chapter 10. Application of Structural Similarity by Estimation of Biological Properties of Chemical Compounds
75(6)
10.1 Structural Similarity of Chemical Compounds
75(1)
10.2 Illustrative Examples
76(5)
Chapter 11. Application of Allometric Principles
81(10)
11.1 Definitions
81(1)
11.2 Growth Rate, Metabolic Rate and Respiration
81(2)
11.3 Toxic Substance Parameters
83(8)
PART C Estimation of Toxicological Parameters 91(32)
Chapter 12. Estimation of LC(50) and LD(50) Values
91(10)
12.1 Classification of Compounds
91(1)
12.2 Estimation Methods
91(10)
Chapter 13. Estimation of EC, MAC and NEC Values
101(4)
13.1 Estimation of EC-values
101(1)
13.2 Estimation of MAC-Values
101(2)
13.3 Estimation of No-effect Concentrations
103(2)
Chapter 14. Estimation of Other Toxic Parameters
105(2)
14.1 Definitions
105(1)
14.2 Estimation Methods for NC and HC-values
105(2)
Chapter 15. Estimation of Toxicological and Biological Parameter by Use of Molecular Connectivity Indices
107(6)
15.1 Application of MCI on Toxicity
107(4)
15.2 Application of MCI on Biological Parameters
111(1)
15.3 Conclusions on the Application of MCI for Parameter Estimations
111(2)
Chapter 16. Estimation of Toxicological Parameters by Structural Similarity
113(10)
16.1 Advantages of Estimation of Toxicological Parameters by Structural Similarity
113(1)
16.2 Illustrative Examples
113(10)
PART D The Application of Estimation Methods in Practice 123(36)
Chapter 17. A Network of Estimation Methods
123(4)
17.1 Linkage of the Presented Estimation Methods
123(2)
17.2 An Overview of the Network
125(2)
Chapter 18. Using WINTOX
127(14)
18.1 Using the Software, WINTOX, for Estimation of Ecotoxicological Parameters
127(1)
18.2 Entering the Molecular Formula in WINTOX
127(4)
18.3. User Defined Values
131(3)
18.4 Estimation of Physical-chemical Parameters
134(1)
18.5 Connectivity Indices
134(3)
18.6 Estimation of Ecotoxicological Parameters
137(4)
Chapter 19. The Accuracy of WINTOX Estimations
141(4)
19.1 Examination of the Accuracy
141(4)
Chapter 20. Ecotoxicological Management
145(14)
20.1 Risk Assessment of Chemicals
145(3)
20.2 Selection of an Estimation Procedure
148(2)
20.3 Selection of Ecotoxicological Models
150(9)
Appendix 1. Definitions 159(6)
Appendix 2. Properties and Characteristics of Benchmark Chemicals 165(8)
Appendix 3. Tables for Estimation of Physical-Chemical Parameters 173(26)
Appendix 4. Parameters for Various Photochemical Processes and L(w) = f(latitude) 199(14)
References 213(14)
Index 227

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