T Wayne Schultz

Summary

Affiliation: University of Tennessee
Country: USA

Publications

  1. ncbi Structure-activity relationships for reactivity of carbonyl-containing compounds with glutathione
    T W Schultz
    The University of Tennessee, College of Veterinary Medicine, Department of Comparative Medicine, Room A205, 2407 River Drive, Knoxville, TN 37996 4543, USA
    SAR QSAR Environ Res 16:313-22. 2005
  2. ncbi Kinetic-Based Reactivity for Michael Acceptors: Structural Activity Relationships and Its Relationship to Excess Acute Fish Toxicity
    Terry W Schultz
    College of Veterinary Medicine, The University of Tennessee, 4207 River Drive, Knoxville, TN, 37996 4500, USA
    Bull Environ Contam Toxicol 97:752-756. 2016
  3. doi A strategy for structuring and reporting a read-across prediction of toxicity
    T W Schultz
    The University of Tennessee, College of Veterinary Medicine, Knoxville, TN 37996 4500, USA Electronic address
    Regul Toxicol Pharmacol 72:586-601. 2015
  4. ncbi Toxicity to Tetrahymena and abiotic thiol reactivity of aromatic isothiocyanates
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Knoxville, USA
    Cell Biol Toxicol 21:181-9. 2005
  5. ncbi Identification of reactive toxicants: structure-activity relationships for amides
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, University of Tennessee, 2407 River Drive, Knoxville, TN 37996 4543, USA
    Cell Biol Toxicol 22:339-49. 2006
  6. ncbi Evaluation of qsars for ecotoxicity: a method for assigning quality and confidence
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Knoxville, TN 37996 4543, USA
    SAR QSAR Environ Res 15:385-97. 2004
  7. ncbi Trends in structure-toxicity relationships for carbonyl-containing alpha,beta-unsaturated compounds
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Room A205, 2407 River Drive, Knoxville, TN 37996 4543, USA
    SAR QSAR Environ Res 15:139-46. 2004
  8. ncbi Population growth impairment of aliphatic alcohols to Tetrahymena
    T Wayne Schultz
    University of Tennessee, College of Veterinary Medicine, Department of Comparative Medicine, A205, 2407 River Drive, Knoxville, Tennessee 37996 4543, USA
    Environ Toxicol 19:1-10. 2004
  9. ncbi Selection of data sets for QSARs: analyses of Tetrahymena toxicity from aromatic compounds
    T W Schultz
    The University of Tennessee, College of Veterinary Medicine, 2407 River Drive, Knoxville, TN 379961 4500, USA
    SAR QSAR Environ Res 14:59-81. 2003
  10. ncbi Essential and desirable characteristics of ecotoxicity quantitative structure-activity relationships
    T Wayne Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996 4543, USA
    Environ Toxicol Chem 22:599-607. 2003

Collaborators

Detail Information

Publications54

  1. ncbi Structure-activity relationships for reactivity of carbonyl-containing compounds with glutathione
    T W Schultz
    The University of Tennessee, College of Veterinary Medicine, Department of Comparative Medicine, Room A205, 2407 River Drive, Knoxville, TN 37996 4543, USA
    SAR QSAR Environ Res 16:313-22. 2005
    ..e. aldehyde) and (5) the ester with an additional unsaturated vinyl groups were more reactive than the derivative having an unsaturated ethyl group...
  2. ncbi Kinetic-Based Reactivity for Michael Acceptors: Structural Activity Relationships and Its Relationship to Excess Acute Fish Toxicity
    Terry W Schultz
    College of Veterinary Medicine, The University of Tennessee, 4207 River Drive, Knoxville, TN, 37996 4500, USA
    Bull Environ Contam Toxicol 97:752-756. 2016
    ..When the α-carbon and/or the β-carbon of the π-system are substituted, the k' value is sharply reduced. Excess toxicity is associated with k' values >0.01 (M-1 s-1)...
  3. doi A strategy for structuring and reporting a read-across prediction of toxicity
    T W Schultz
    The University of Tennessee, College of Veterinary Medicine, Knoxville, TN 37996 4500, USA Electronic address
    Regul Toxicol Pharmacol 72:586-601. 2015
    ..Lastly, a workflow for reporting a read-across prediction is suggested. ..
  4. ncbi Toxicity to Tetrahymena and abiotic thiol reactivity of aromatic isothiocyanates
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Knoxville, USA
    Cell Biol Toxicol 21:181-9. 2005
    ..77 [log (1/EC(50))] + 0.60; n = 12, s = 0.34, r(2) = 0.718, q(2) = 0.629, F = 26...
  5. ncbi Identification of reactive toxicants: structure-activity relationships for amides
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, University of Tennessee, 2407 River Drive, Knoxville, TN 37996 4543, USA
    Cell Biol Toxicol 22:339-49. 2006
    ..Moreover, only those amides exhibiting excess toxicity were reactive with thiol, suggesting that the reactivity with model nucleophiles such as the thiol group may provide a means of accurately defining reactive toxicants...
  6. ncbi Evaluation of qsars for ecotoxicity: a method for assigning quality and confidence
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Knoxville, TN 37996 4543, USA
    SAR QSAR Environ Res 15:385-97. 2004
    ..5 (ln(N2d + 2)) x (ln(N2m + 2)) x ((r2)4 x 6) - ((Q2)4 x 6) + 1) x (Rconf)..
  7. ncbi Trends in structure-toxicity relationships for carbonyl-containing alpha,beta-unsaturated compounds
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Room A205, 2407 River Drive, Knoxville, TN 37996 4543, USA
    SAR QSAR Environ Res 15:139-46. 2004
    ..e. different degrees of branching), homologues with straight-chain hydrocarbon moieties were more toxic than those with branched groups...
  8. ncbi Population growth impairment of aliphatic alcohols to Tetrahymena
    T Wayne Schultz
    University of Tennessee, College of Veterinary Medicine, Department of Comparative Medicine, A205, 2407 River Drive, Knoxville, Tennessee 37996 4543, USA
    Environ Toxicol 19:1-10. 2004
    ....
  9. ncbi Selection of data sets for QSARs: analyses of Tetrahymena toxicity from aromatic compounds
    T W Schultz
    The University of Tennessee, College of Veterinary Medicine, 2407 River Drive, Knoxville, TN 379961 4500, USA
    SAR QSAR Environ Res 14:59-81. 2003
    ..As a conservative recommendation it is suggested that there should be a minimum of 10 observations for each variable in a QSAR...
  10. ncbi Essential and desirable characteristics of ecotoxicity quantitative structure-activity relationships
    T Wayne Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996 4543, USA
    Environ Toxicol Chem 22:599-607. 2003
    ..Finally, development of QSARs should be through the interaction of a group of multidisciplinary experts...
  11. ncbi Structure-toxicity relationships for aliphatic chemicals evaluated with Tetrahymena pyriformis
    T Wayne Schultz
    The University of Tennessee, College of Veterinary Medicine, 2407 River Drive, Knoxville, Tennessee 37996 4543, USA
    Chem Res Toxicol 15:1602-9. 2002
    ..0.848]. The potency of saturated aliphatic isothiocyanates was a constant (0.0202 mM). Aliphatic chemicals that did not model well by equations involving log K(ow) and E(lumo) included amino alcohols and alpha-haloactivated compounds...
  12. ncbi Population growth kinetics and bulk membrane lipid alterations in Tetrahymena pyriformis: exposure to pentachlorophenol
    T W Schultz
    The University of Tennessee, College of Veterinary Medicine, Knoxville 37996 4543, USA
    Cell Biol Toxicol 18:271-8. 2002
    ..Conversely, with PCP exposure there was an increase in FAME 18:1. A comparison of these results with those elicited upon exposure to the model narcotic 1-octanol reveals marked differences in both growth kinetics and fatty acid shifts...
  13. ncbi Health-effects related structure-toxicity relationships: a paradigm for the first decade of the new millennium
    T W Schultz
    College of Veterinary Medicine, The University of Tennessee, Knoxville 37901 1071, USA
    Sci Total Environ 249:73-84. 2000
    ..Lastly, once QSARs and software are developed and validated, they will need to be linked into some type of expert system...
  14. ncbi Population growth impairment of sulfur-containing compounds to Tetrahymena pyriformis
    T W Schultz
    University of Tennessee, College of Veterinary Medicine, A205, 2407 River Drive, Knoxville, Tennessee 37996 4500, USA
    Environ Toxicol 16:543-9. 2001
    ..Therefore, their toxicity can be modeled with simple structure-toxicity relationships without much fear of underestimation of potency...
  15. ncbi Xenoestrogenic gene expression: structural features of active polycyclic aromatic hydrocarbons
    T Wayne Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Knoxville 37996 4500, USA
    Environ Toxicol Chem 21:783-6. 2002
    ....
  16. ncbi Abiotic sulfhydryl reactivity: a predictor of aquatic toxicity for carbonyl-containing alpha,beta-unsaturated compounds
    Jason W Yarbrough
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Knoxville, Tennessee 37996 4543, USA
    Chem Res Toxicol 20:558-62. 2007
    ..936[log (RC50(-1))] + 0.508, where n = 41, r2 = 0.846, q2 = 0.832, s = 0.35, F = 214, and Pr > F = 0.0001] was observed between aquatic toxicity and reactivity for the other carbonyl-containing alpha,beta-unsaturated chemicals...
  17. pmc Saccharomyces cerevisiae BLYAS, a new bioluminescent bioreporter for detection of androgenic compounds
    Melanie L Eldridge
    The Center for Environmental Biotechnology, The University of Tennessee, 1416 Circle Dr, 676 Dabney Hall, Knoxville, TN 37996 1605, USA
    Appl Environ Microbiol 73:6012-8. 2007
    ..5 x 10(-10) M. This strain is suitable for high-throughput screening of chemicals with potential for remote environmental monitoring systems because of the assay speed, sensitivity, and self-containment...
  18. ncbi Regression comparisons of Tetrahymena pyriformis and Poecilia reticulata toxicity
    Julie R Seward
    Graduate Program in Ecology and Evolutionary Biology, The University of Tennessee, Knoxville 37996 4500, USA
    Chemosphere 47:93-101. 2002
    ..85) and phenols (r2 = 0.81) were quite good. However, fits for anilines (r2 = 0.43) and nitroaromatics (r2 = 0.68) revealed that toxicity was not as well related between endpoints for these chemicals...
  19. ncbi Structure-toxicity relationships for the effects to Tetrahymena pyriformis of aliphatic, carbonyl-containing, alpha,beta-unsaturated chemicals
    T Wayne Schultz
    College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996 4543, USA
    Chem Res Toxicol 18:330-41. 2005
    ..Thus, the modeling of the toxicity of the alpha,beta-unsaturated carbonyl domain is currently limited to models for narrow subdomains...
  20. ncbi An exploratory study of the use of multivariate techniques to determine mechanisms of toxic action
    Shijin Ren
    Department of Statistics, 331 Stokely Management Center, University of Tennessee, Knoxville, TN 37996 0532, USA
    Ecotoxicol Environ Saf 55:86-97. 2003
    ....
  21. ncbi Estrogenicity and acute toxicity of selected anilines using a recombinant yeast assay
    Elizabeth L Hamblen
    Department of Ecology and Evolutionary Biology, The University of Tennessee, 2407 River Drive, Knoxville, TN 37996 4543, USA
    Chemosphere 52:1173-81. 2003
    ....
  22. pmc Use of Saccharomyces cerevisiae BLYES expressing bacterial bioluminescence for rapid, sensitive detection of estrogenic compounds
    John Sanseverino
    The Center for Environmental Biotechnology, The University of Tennessee, 676 Dabney Hall, Knoxville, TN 37996 1605, USA
    Appl Environ Microbiol 71:4455-60. 2005
    ..Strain BLYES fills the niche for rapid, high-throughput screening of estrogenic compounds and has the ability to be used for remote, near-real-time monitoring of estrogen-disrupting chemicals in the environment...
  23. ncbi Structure-activity relationships for abiotic thiol reactivity and aquatic toxicity of halo-substituted carbonyl compounds
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, TN 37996 4543, USA
    SAR QSAR Environ Res 18:21-9. 2007
    ..Regression analysis demonstrates a linear relationship between toxicity and thiol reactivity: log (IGC(50)(-1)) = 0.848 log (EC(50)(-1)) + 1.40; n=19, s=0.250, r2=0.926, r2(pred)=0.905, F=199, Pr > F=0.0001...
  24. ncbi Structure-activity relationships for gene activation oestrogenicity: evaluation of a diverse set of aromatic chemicals
    T Wayne Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996 4500, USA
    Environ Toxicol 17:14-23. 2002
    ....
  25. ncbi Verification of the structural alerts for Michael acceptors
    T Wayne Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, 2407 River Drive, Knoxville, TN 37996, USA
    Chem Res Toxicol 20:1359-63. 2007
    ..These results verified the coded structural alerts that define the applicability domain for Michael acceptor electrophiles...
  26. ncbi Validation of genetically engineered bioluminescent surfactant resistant bacteria as toxicity assessment tools
    A C Layton
    The Center for Environmental Biotechnology, The University of Tennessee, 676 Dabney Hall, Knoxville, Tennessee 37996, USA
    Ecotoxicol Environ Saf 43:222-8. 1999
    ..These results indicate that the nonpolar narcosis baseline toxicity mechanism may be useful as a general tool to validate the functioning of genetically engineered bioluminescent microorganisms...
  27. ncbi Structure-toxicity relationships for benzenes evaluated with Tetrahymena pyriformis
    T W Schultz
    College of Veterinary Medicine, The University of Tennessee, P O Box 1071, Knoxville, Tennessee 37901 1071, USA
    Chem Res Toxicol 12:1262-7. 1999
    ..05[log(pred IGC(50)(-)(1))] + 0.02; n = 20, r(2) = 0.979, s = 0.13, F = 825, Pr > F = 0.0001] validated the model as a good predictor of toxicity regardless of the mechanism of toxic action...
  28. ncbi Identifying the mechanism of aquatic toxicity of selected compounds by hydrophobicity and electrophilicity descriptors
    Shijin Ren
    Department of Chemical Engineering, 419 Dougherty Engineering Building, University of Tennessee, Knoxville, TN 37996 2200, USA
    Toxicol Lett 129:151-60. 2002
    ..Since the value of the descriptors can be calculated, the classification methods can be used in predictive toxicology...
  29. ncbi Structure-toxicity relationships for the effects of N- and N,N'-alkyl thioureas to Tetrahymena pyriformis
    T W Schultz
    The University of Tennessee, College of Veterinary Medicine, A205, 2407 River Drive, Knoxville, TN 37996 4545, USA
    Bull Environ Contam Toxicol 70:1251-8. 2003
  30. ncbi Structure-toxicity analyses of Tetrahymena pyriformis exposed to pyridines -- an examination into extension of surface-response domains
    J R Seward
    Graduate Program in Ecology and Evolutionary Biology, The University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, USA
    SAR QSAR Environ Res 11:489-512. 2001
    ..However, the similarity of the pyridine and benzene response-surfaces suggests that the domain defined for benzenes may be extended to encompass nitrogen heterocyclic pyridines...
  31. ncbi Evaluation of the Shk1 activated sludge bacterial luminescence inhibition assay: narcotic chemicals
    S Ren
    Department of Chemical Engineering, 419 Dougherty Engineering Building, Knoxville, TN 37996 2200, USA
    Bull Environ Contam Toxicol 72:1187-94. 2004
  32. ncbi Regression comparisons of aquatic toxicity of benzene derivatives: Tetrahymena pyriformis and Rana japonica
    S R Gagliardi
    The University of Tennessee, College of Veterinary Medicine, A205, 2407 River Drive, Knoxville, TN 37996 4543, USA
    Bull Environ Contam Toxicol 74:256-62. 2005
  33. ncbi Structure-activity relationships for aquatic toxicity to Tetrahymena: halogen-substituted aliphatic esters
    A D DeWeese
    Graduate Program in Ecology and Evolutionary Biology, University of Tennessee, 2407 River Drive, Knoxville, Tennessee 37996-4500, USA
    Environ Toxicol 16:54-60. 2001
    ..g., propylbromoacetate) that were more toxic than predicted and molecules in which the reactive center was sterically hindered by an alkyl group (e.g., ethyl-2-bromoisovalerate), which were less toxic than predicted...
  34. ncbi Structure-toxicity relationships for methyl esters of cyanoacetic acids to Tetrahymena pyriformis
    M B Cottrell
    The University of Tennessee, Department of Comparative Medicine, A205, College of Veterinary Medicine, 2407 River Drive, Knoxville, TN 37996 4543, USA
    Bull Environ Contam Toxicol 70:549-56. 2003
  35. ncbi The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines
    J R Seward
    Graduate Program in Ecology and Evolutionary Biology, The University of Tennessee, Knoxville 37996 4500, USA
    SAR QSAR Environ Res 13:325-40. 2002
    ..Examination of the magnitudes of standard error of the E(HOMO) values in connection to structural features or reactivity likewise revealed no trends...
  36. ncbi A conceptual framework for predicting the toxicity of reactive chemicals: modeling soft electrophilicity
    T W Schultz
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Knoxville, TN 37996 4543, USA
    SAR QSAR Environ Res 17:413-28. 2006
    ..These measures of intrinsic reactivity serve as correlates to a variety of toxic effects; what's more they appear to be more appropriate endpoints for QSAR modeling than the toxicity endpoints themselves...
  37. ncbi Aquatic toxicity and abiotic thiol reactivity of aliphatic isothiocyanates: Effects of alkyl-size and -shape
    T Wayne Schultz
    The University of Tennessee, College of Veterinary Medicine, Department of Comparative Medicine, 2407 River Drive, Knoxville, TN 37996 4543, USA
    Environ Toxicol Pharmacol 23:10-7. 2007
    ..For the mono-isothiocyanates compounds toxicity (IGC(50)) is linearly related to thiol reactivity (EC(50)): log(1/IGC(50))=1.33(log(1/EC(50)))-0.41; n=23, s=0.24, r(2)=0.911, q(2)=0.907, F=215...
  38. ncbi In vitro estrogen receptor binding of PCBs: measured activity and detection of hydroxylated metabolites in a recombinant yeast assay
    Alice C Layton
    Center for Environmental Biotechnology, Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Tennessee, Knoxville 37996, USA
    Toxicol Appl Pharmacol 180:157-63. 2002
    ....
  39. ncbi Correlation of Tetrahymena and Pimephales toxicity: evaluation of 100 additional compounds
    G D Sinks
    University of Tennessee, College of Veterinary Medicine, Knoxville 37996-4500, USA
    Environ Toxicol Chem 20:917-21. 2001
    ..0001. A result for the present investigation supports earlier findings that, with noted exceptions, there is a strong relationship between toxicity potency as quantified by P. promelas mortality and T. pyriformis growth impairment...
  40. ncbi Reproducibility of toxicity across mode of toxic action in the Tetrahymena population growth impairment assay
    J R Seward
    Graduate Program in Ecology and Evolutionary Biology, The University of Tennessee, 2407 River Drive, Knoxville, TN, 37996-4500, USA
    Aquat Toxicol 53:33-47. 2001
    ..Ramifications of such lack of reproducibility could manifest in predictive toxicology models and their use in regulatory and risk assessment endeavors...
  41. ncbi pH-stress and toxicity of nitrophenols to Tetrahymena pyriformis
    T W Schultz
    Department of Comparative Medicine, The University of Tennessee, College of Veterinary Medicine, A205, 2407 River Drive, Knoxville, TN 37996 4543, USA
    Bull Environ Contam Toxicol 71:1069-76. 2003
  42. ncbi Structure-activity relationships for flow cytometric data of smaller polycyclic aromatic hydrocarbons
    B Wan
    Department of Comparative Medicine, College of Veterinary Medicine, The University of Tennessee, Room A205, 2407 River Drive, Knoxville, Tennessee 37996 4543, USA
    SAR QSAR Environ Res 17:597-605. 2006
    ..However, the methyl group substituted in the 1-position does confer a bay-like conformation, which may explain its activity in contrast to its parent derivative anthracene and its 2-postion homologue...
  43. ncbi Structure-activity relationships for osteolathyrism: II. Effects of alkyl-substituted acid hydrazides
    T W Schultz
    College of Veterinary Medicine, University of Tennessee, Knoxville 37901 1071
    Toxicology 53:147-59. 1988
    ..However, the teratogenic index (LC50/EC50) is negatively correlated with molar refractivity (MR), a substituent corrected molar volume term. This latter relationship suggests steric hindrance...
  44. ncbi Structure-activity relationships for osteolathyrism. III. Substituted thiosemicarbazides
    D A Dawson
    College of Veterinary Medicine, University of Tennessee, Knoxville 37901 1071
    J Appl Toxicol 10:59-64. 1990
    ..However, QSARs were not developed for embryolethality (log LC50) or for the mortality/malformation index (LC50/EC50) due to the limited number of chemicals eliciting each lethal mode of action...
  45. ncbi QSARs for the aquatic toxicity of aromatic aldehydes from Tetrahymena data
    Tatiana I Netzeva
    European Chemicals Bureau ECB, Institute for Health and Consumer Protection, Joint Research Centre, 21020 Ispra VA, Italy
    Chemosphere 61:1632-43. 2005
    ..583 (0.034)log K(ow) + 9.80(2.62)A(max) - 4.04 (0.85), n = 52, R2 = 0.864, R(CV)2 = 0.844, s = 0.203, F = 156], which is similar to the general benzene model...
  46. ncbi Chemistry-toxicity relationships for the effects of di- and trihydroxybenzenes to Tetrahymena pyriformis
    Aynur O Aptula
    School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England
    Chem Res Toxicol 18:844-54. 2005
    ....
  47. ncbi Interspecies quantitative structure-activity relationship model for aldehydes: aquatic toxicity
    Sabcho Dimitrov
    Laboratory of Mathematical Chemistry, Bourgas As Zlatarov University, 8010 Bourgas, Bulgaria
    Environ Toxicol Chem 23:463-70. 2004
    ..The aldehydes global interspecies QSAR model could be used to predict the acute aquatic toxicity of untested aldehydes and to extrapolate the toxicity of aldehydes to other aquatic species...
  48. ncbi Overview of data and conceptual approaches for derivation of quantitative structure-activity relationships for ecotoxicological effects of organic chemicals
    Steven P Bradbury
    U S Environmental Protection Agency, National Health and Environmental Effects Research Laboratory, Mid Continent Ecology Division, 6201 Congdon Boulevard, Duluth, Minnesota 55804, USA
    Environ Toxicol Chem 22:1789-98. 2003
    ..Finally, an overview of expert systems that integrate chemical-specific mode of action classification and associated QSAR selection for estimating potential toxicological effects of organic chemicals is presented...
  49. ncbi Comparative quantitative structure-activity-activity relationships for toxicity to Tetrahymena pyriformis and Pimephales promelas
    Iiris Kahn
    Department of Chemistry, University of Tartu, Tartu, Estonia
    Altern Lab Anim 35:15-24. 2007
    ..Such a QSAAR approach provides a potential tool for predicting the toxicities of chemicals for environmental risk assessment and thus for reducing animal tests...
  50. ncbi Comparative assessment of methods to develop QSARs for the prediction of the toxicity of phenols to Tetrahymena pyriformis
    Mark T D Cronin
    School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, UK
    Chemosphere 49:1201-21. 2002
    ..The strengths and weaknesses of each of the approaches to predict the toxicity of the validation (test) set of phenols to T. pyriformis are discussed...
  51. ncbi Structure-based classification of antibacterial activity
    Mark T D Cronin
    School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England
    J Chem Inf Comput Sci 42:869-78. 2002
    ..Logistic regression analysis was shown to model the data slightly more accurately than discriminant analysis...
  52. ncbi Chemical mixture toxicity testing with Vibrio fischeri: combined effects of binary mixtures for ten soft electrophiles
    Douglas A Dawson
    Department of Biology Toxicology, Ashland University, Ashland, OH 44805, USA
    Ecotoxicol Environ Saf 65:171-80. 2006
    ..It is noteworthy that all combined effects obtained, whether concluded to be dose-additive or not, were close to dose-additive for hazard assessment purposes...
  53. ncbi Guidelines for developing and using quantitative structure-activity relationships
    John D Walker
    TSCA Interagency Testing Committee, U S Environmental Protection Agency 7401M, Washington, DC 20460, USA
    Environ Toxicol Chem 22:1653-65. 2003
    ..While this paper uses examples of QSARs to predict toxicity, the proposed guidelines are applicable to QSARs used to predict physical or chemical properties, environmental fate, ecological effects and health effects...
  54. ncbi Molecular quantum similarity analysis of estrogenic activity
    Ana Gallegos Saliner
    Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071 Girona, Spain
    J Chem Inf Comput Sci 43:1166-76. 2003
    ..In addition, the whole set was split into several chemical classes for modeling purposes. Models were validated by dividing the complete set into several training and test sets to allow for external predictions to be made...