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Quantitative structure-permeability relationships (QSPRs) have been derived by many researchers to model the passive, diffusion-controlled, percutaneous penetration of exogenous chemicals. Most of these relationships are based on experimental data from the published literature. They indicate that molecular size (as molecular weight) and hydrophobicity (as(More)
Permeability coefficients for 114 compounds across excised human skin in vitro were taken from Kirchner et al. Forty-seven descriptors were calculated encompassing the relevant physicochemical parameters of the compounds. Quantitative structure-permeability relationships (QSPRs) were developed using least-squares regression analysis. A two-parameter QSPR,(More)
Quantitative structure-activity relationship modeling is one of the major computational tools employed in medicinal chemistry. However, throughout its entire history it has drawn both praise and criticism concerning its reliability, limitations, successes, and failures. In this paper, we discuss (i) the development and evolution of QSAR; (ii) the current(More)
This paper develops quantitative structure activity relationships (QSARs) for the acute aquatic toxicity of the anionic surfactants linear alkylbenzene sulphonates (LAS) and ester sulphonates (ES) to Daphnia magna, the aim being to investigate the modes of action by comparing the QSARs for the two types of surfactant. The generated data for ES have been(More)
A large data set containing values for fish, algae and Daphnia toxicity for more than 2000 chemicals and mixtures was investigated. The data set was taken from the New Chemicals Data Base of the European Union [hosted by the European Chemicals Bureau, Joint Research Centre, European Commission (http://ecb.jrc.it)]. The data are submitted by industry,(More)
Six quantitative structure-property relationship (QSPR) models for a diverse set of experimental data of Henry's law constant (H) of organic chemicals under environmental condition (T=25 degrees C; water-air system) have been developed based on four different molecular descriptor sets. Three different models based on the descriptors of CODESSA(More)
Although thousands of quantitative structure-activity and structure-property relationships (QSARs/QSPRs) have been published, as well as numerous papers on the correct procedures for QSAR/QSPR analysis, many analyses are still carried out incorrectly, or in a less than satisfactory manner. We have identified 21 types of error that continue to be perpetrated(More)
The history of the relationship of biological activity to partition coefficient and related properties is briefly reviewed. The dominance of partition coefficient in quantitation of structure-activity relationships is emphasized, although the importance of other factors is also demonstrated. Various mathematical models of in vivo transport and binding are(More)
BACKGROUND Most studies evaluating chronic hepatitis C virus (HCV) natural history have taken the development of cirrhosis as an end-point. AIM To perform a systematic review of the literature to establish the outcome of compensated HCV cirrhosis. METHODS A systematic literature review was performed. Only data regarding HCV mono-infected patients were(More)
It is essential, in order to minimise expensive drug failures due to toxicity being found in late development or even in clinical trials, to determine potential toxicity problems as early as possible. In view of the large libraries of compounds now being handled by combinatorial chemistry and high-throughput screening, identification of putative toxicity is(More)