Handbook of Estimation Methods in Ecotoxicology and Environmental Chemistry

by Jorgensen; Sven E.

• ISBN13: 9781566702119
• ISBN10: 1566702119
• Edition: Disk
• Format: Hardcover
• Copyright: 1997-12-29
• Publisher: CRC Press

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