Structure-activity relationships of selected pyridines

Schultz, T.W.; Applehans, F M; Riggin, G.W.

doi:10.1016/0147-6513(87)90044-3

Cited by 14 publications

(2 citation statements)

References 12 publications

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“…In the QSAR for inhibition of protozoan growth by pyridines 7 mentioned earlier (eq 1), MR and the indicator variable HA were used as parameters. We found that simply replacing HA by Q MN , without the need to include E HOMO , gave a significant improvement…”

Section: Resultsmentioning

confidence: 99%

“…Because of its simplicity it has been to date the most widely used hydrogen bonding descriptor in QSAR studies. An example of its use is shown in eq 1 where BR = inhibition of protozoan growth produced by pyridine derivatives, MR = molar refractivity, HA = indicator variable for hydrogen bond acceptor capability of the substituent(s), n = number of compounds, r = correlation coefficient of the regression, s = standard error of the estimate, and F = Fisher's statistic. The correlation with MR alone is r 2 = 0.626, so the HA term clearly gives a significant improvement.…”

Section: Introductionmentioning

confidence: 99%

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Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters

Dearden

Ghafourian

1998

J. Chem. Inf. Comput. Sci.

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Hydrogen bonding is an important property in drug and xenobiotic interaction with biota, and numerous attempts have been made to quantify it for use in quantitative structure−activity relationships. These attempts are reviewed, and their ability to model hydrogen bond donor ability examined by correlating them with the melting points of a series of anilines, known to be very dependent on hydrogen bonding. The best model was found to be a two-parameter model involving the charge on the hydrogen bonding hydrogen(s) and the energy of the lowest unoccupied molecular orbital. These parameters were further tested successfully by using them to replace other hydrogen bonding parameters in a series of QSAR correlations.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters

Dearden

Ghafourian

1998

J. Chem. Inf. Comput. Sci.

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Survival of the fattest: Implications for acute effects of lipophilic chemicals on aquatic populations

Lassiter

Hallam

1990

Enviro Toxic and Chemistry

113

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Simple assumptions for individual toxic response, exchange of toxicant with environmental concentrations and body composition are used in a model to evaluate the effect of lipid variation on toxic response in a subpopulation of similarly sized individuals. This model represents the internal distribution of a chemical such that more hydrophobic chemicals preferentially move into body lipid. Thus, for exposures of equal chemical activity, both increasing body fat and greater hydrophobicities increase the exposure duration that can be withstood without effect. In simulated 96 h bioassays the effect of increased tolerance to higher hydrophobicities was apparent for chemicals whose KOW exceeded 104. These simulations are compared to published observations. Simulations are also compared to other published data for longer‐term bioassays. The effect of interspecies gill morphology on toxic response is also explored. It is concluded that variation in lipid can account for much variation in tolerance in a subpopulation of similarly sized individuals; that gill morphology is another variable influencing toxic response; and that, in general, for similarly exposed organisms, the fattest survives the longest.

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Structure-phytotoxicity relationship: Comparative inhibition of selected nitrogen containing aromatics to root elongation of Cucumis sativus

Wang

Dong

Han

et al. 2000

Bull. Environ. Contam. Toxicol.

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Structure-activity relationships of selected pyridines

Cited by 14 publications

References 12 publications

Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters

Hydrogen Bonding Parameters for QSAR: Comparison of Indicator Variables, Hydrogen Bond Counts, Molecular Orbital and Other Parameters

Survival of the fattest: Implications for acute effects of lipophilic chemicals on aquatic populations

Structure-phytotoxicity relationship: Comparative inhibition of selected nitrogen containing aromatics to root elongation of Cucumis sativus

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