Computer-modeling-based QSARs for analyzing experimental data on biotransformation and toxicity

Toxicology in Vitro

Volumn 15, Issue 4-5, 2001, Pages 539-551

  Soffers, A E M F ^a   Boersma, M G ^a   Vaes, W H J ^b   Vervoort, J ^a   Tyrakowska, B ^a,c   Hermens, J L M ^b   Rietjens, I M C M ^a,d  

^a WAGENINGEN UNIVERSITY   (Netherlands)

^b UTRECHT UNIVERSITY   (Netherlands)

^c POZNA UNIVERSITY OF ECONOMICS AND BUSINESS   (Poland)

^d TNO   (Netherlands)

Author keywords

Biotransformation; Molecular orbital descriptors; Quantitative structure activity relationships (QSARs); Quantum mechanical computer calculations; Toxicity

Indexed keywords

BIOTRANSFORMATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPUTER MODEL; CONFERENCE PAPER; EXPERIMENT; INFORMATION PROCESSING; QUANTITATIVE STRUCTURE ACTIVITY RELATION; TOXICITY;

ANIMAL TESTING ALTERNATIVES; ANIMALS; BIOTRANSFORMATION; COMPUTER SIMULATION; HAZARDOUS SUBSTANCES; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TOXICOLOGY;

EID: 0034819395     PISSN: 08872333     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0887-2333(01)00060-1     Document Type: Conference Paper

References (71)

1. Integrating computer prediction systems with in vitro methods towards a better understanding of toxicology
2. Theoretical structure-activity study of mutagenic allyl chlorides
3. A quantitative structure-activity relationships model for the acute toxicity of substituted benzenes to Tetrahymnea pyriformis using Bayesian regularized neural networks
4. Using MTLSER model and AM1 Hamiltonian in quantitative structure activity relationship studies of alkyl (1-phenylsulfonyl)cycloalkane-carboxylates
5. Molecular orbital based quantitative structure activity relationship for the cytochrome P450 catalyzed 4-hydroxylation of halogenated anilines
6. Chemical and biological factors affecting mutagen potency
7. Quantitative structure-activity analyses of nitrobenzene toxicity to Tetrahymnea pyriformis
8. Comparison of the QSAR models for toxicity and biodegradability of anilines and phenols
9. Physioco-chemical properties
10. A multivariate approach to quantitative structure-activity and structure-property relationships
11. A strategy for ranking environmentally occurring chemicals. 2. Multivariate quantitative structure activity relationships for halogenated aliphatics
12. Molecular orbitals and frontier orbitals
13. Narcosis and chemical reactivity QSARs for acute fish toxicity
14. Quantitative structure-property relationships for the chemical reactivity of acrylates and methacrylates
15. Comparing the potency of chemicals with multiple modes of action in aquatic toxicology: Acute toxicity due to narcosis versus reactive toxicity of acrylic compounds
16. Toward a quantitative comparative toxicology of organic compounds
17. Correlation of biological activity of phenoxy acetic acids and Hammett substituent constants and partition coefficients
18. Comparative QSAR evidence for a free radical mechanism of phenol-induced toxicity
19. Quantitative structure-activity (QSAR) relationships of mutagenic aromatic and heterocyclic amines
20. Structural and quantum chemical factors affecting mutagenic potency of aminoimidazo-azaarenes
21. Electrophiles and acute toxicity to fish
22. Scope and limitation of some approaches to predicting contact hypersensitivity
23. Toxicology of benzyl alcohols: A QSAR analysis
24. Quantum-chemical descriptors for estimating the acute toxicity of electrophiles to the fathead minnow (Pimephales promelas): An analysis based on molecular mechanisms
25. Quantitative structure-activity relationships in fish toxicity studies. 1. Relationship for 50 industrial pollutants
26. MO-QSARs: A review of molecular orbital generated quantitative structure activity relationships
27. A QSAR study of the acute toxicity of some industrial organic chemicals to goldfish. Narcosis, electrophile and proelectrophile mechanisms
28. An ab initio study of the relationship between nitroarene mutagenicity and electron affinity
29. The practice of structure activity relationships (SAR) in toxicology
30. Antioxidant activities of carotenes and xanthophylls
31. Importance of carotenoid structure in radical- scavenging reactions
32. Commentary on the application of (Q)SAR to the toxicological evaluation of existing chemicals
33. 50 values of epoxides to guppies
34. Correlation of calculated activation energies with experimental rate constants for an enzyme catalyzed aromatic hydroxylation
35. Computational methods in flavin research
36. A quantum mechanical/molecular mechanical study of the hydroxylation of phenol and halogenated derivatives by phenol hydroxylase
37. Regioselectivity of cytochrome P450 catalyzed hydroxylation of fluorobenzenes predicted by calculated frontier orbital substrate characteristics
38. Quantitative structure activity relationships (QSAR's) based on computer calculated parameters for the overall rate of glutathione S-transferase catalyzed conjugation of a series of fluoronitrobenzenes
39. Predicting modes of toxic action from chemical structure: Acute toxicity in the Fathead Minnow (Pimephales Promelas)
40. Hemoglobin binding of aromatic amines: Molecular dosimetry and quantitative structure activity relationships for N-oxidation
41. Quantitative structure activity relationships of mutagenic aromatic azides and amines
42. Quantitative structure-activity analysis of the algae toxicity of nitroaromatic compounds
43. QSAR analysis of the acute fish toxicity of organic phosphorothionates using theoretically derived molecular descriptors
44. Prooxidant toxicity of polyphenolic antioxidants to HL-60 cells: Description of quantitative structure-activity relationships
45. QSAR analyses of the toxicity of aliphatic carboxylic acids and salts to Tetrahymena pyriformis
46. Explorations of molecular structure-property relationships
47. Regioselectivity and quantitative structure activity relationships for the conjugation of a series of fluoronitrobenzenes by purified glutathione S-transferase enzymes from rat and man
48. Quantitative structure antioxidant activity relationships for carotenoids
49. Carotenoid mixtures protect multilamellar liposomes against oxidative damage: Synergistic effects of lycopene and lutein
50. Improved QSARs for predictive toxicology of halogenated hydrocarbons
51. Frontier orbital energies, hydrophobicity and steric factors as physical QSAR descriptors of molecular mutagenicity
52. Structural and electronic properties of MX compounds related to TA100 mutagenicity. A semi-empirical molecular orbital QSAR study
53. TEAC antioxidant activity of 4-hydroxybenzoates
54. Quantitative structure-activity relationships for the aquatic toxicity of polar and non-polar narcotic pollutants
55. Acute toxicity of polar narcotics to three aquatic species (Daphnia magna, Poecilia reticulata and Lymneae stagnalis) and its relation to hydrophobicity
56. Acute toxicity of non-polar versus polar narcosis: Is there a difference?
57. Understanding and estimating membranewater partition coefficients: Approaches to derive quantitative structure property relationships
58. A quantum chemical explanation of the antioxidant activity of flavonoids
59. Enzyme kinetics and substrate selectivities of rat glutathione S-transferase isoenzymes towards a series of new 2-substituted 1-chloro-4-nitrobenzenes
60. Structure-activity relationships for the glutathione conjugation of 2-substituted 1-chloro-4-nitrobenzenes by rat glutathione S-transferase 4-4
61. Structure-activity relationships for chemical and glutathione S-transferase-catalysed glutathione conjugation reactions of a series of 2-substituted 1-chloro-4-nitrobenzenes
62. Application of QSARs, extrapolation and equilibrium partitioning in aquatic effects assessment. I. Pollutants that act by narcosis
63. Structure-toxicity relationships for the fathead minnow, Pimephales promelas: Narcotic industrial chemicals
64. Classifying environmental pollutants. 1: Structure-activity relationships for prediction of aquatic toxicity, 1992
65. Modelling the nucleophilic reactivity of small organochlorine electrophiles: A mechanistically based quantitative structure-activity relationship
66. Quantitative structure-toxicity relationships for halogenated substituted-benzenes to Vibrio fischeri, using atom-based semi-empirical molecular orbital descriptors
67. Quantitative structure toxicity relationships for chlorophenols to bioluminescent lux-marked bacteria using atom-based semi-empirical molecular-orbital descriptors
68. Multivariate quantitative structure-activity relationships (QSAR): Conditions for their applicability
69. Toxicity modeling and prediction with pattern recognition
70. Oxidation of carotenoids by free radicals: Relationship between structure and reactivity
71. QSAR study of the toxicity of benzoic acids to Vibrio fischeri, Daphnia magna and carp