Journal ArticleDOI
QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects.
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TLDR
Descriptors from a variety of software packages are used for the development of a multi-linear regression model to estimate bio-concentration factor (BCF) and most of the variation is described by the calculated solubility in water.Abstract:
The in silico modelling of bio-concentration factor (BCF) is of considerable interest in environmental sciences, because it is an accepted indicator for the accumulation potential of chemicals in organisms. Numerous QSAR models have been developed for the BCF, and the majority utilize the octanol/water partition coefficient (log P) to account for the penetration characteristics of the chemicals. The present work used descriptors from a variety of software packages for the development of a multi-linear regression model to estimate BCF. The modelled data set of 473 diverse compounds covers a wide range of log BCF values. In the proposed QSAR model, most of the variation is described by the calculated solubility in water. Other contributing descriptors describe, for instance, hydrophobic surface area, hydrogen bonding and other electronic effects. The model was validated internally by using a variety of statistical approaches. Two external validations were also performed. For the former validation, a subset ...read more
Citations
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Journal ArticleDOI
Developmental toxicity screening in zebrafish.
Catherine W. McCollum,Nicole A. Ducharme,Maria Bondesson,Maria Bondesson,Jan-Åke Gustafsson,Jan-Åke Gustafsson +5 more
TL;DR: Zebrafish have high developmental similarity to mammals in most aspects of embryo development, including early embryonic processes, and on cardiovascular, somite, muscular, skeletal, and neuronal systems, which may help to accelerate the restructuring of standards.
Journal ArticleDOI
Rapid quantification of pharmaceuticals and pesticides in passive samplers using ultra high performance liquid chromatography coupled to high resolution mass spectrometry.
Klaas Wille,M. Claessens,K. Rappé,Els Monteyne,Colin R. Janssen,Hubert De Brabander,Lynn Vanhaecke +6 more
TL;DR: Determination of the sampler-water partition coefficients of all compounds demonstrated that several pharmaceuticals and most pesticides exert a high affinity for the polydimethylsiloxane passive samplers, and the obtained long-term and large-scale TWA concentrations will contribute in assessing the environmental and human health risk of these emerging pollutants.
Journal ArticleDOI
Measurement of baseline toxicity and QSAR analysis of 50 non-polar and 58 polar narcotic chemicals for the alga Pseudokirchneriella subcapitata
TL;DR: A set of homogenous experimental algal toxicity data was measured for 50 non-polar narcotic chemicals using the alga Pseudokirchneriella subcapitata in a closed test with a growth rate endpoint providing further guidelines for the in silico prediction purposes in decision support while performing risk assessment.
Journal ArticleDOI
Meta-analysis of toxicity and teratogenicity of 133 chemicals from zebrafish developmental toxicity studies.
Nicole A. Ducharme,Leif E. Peterson,Emilio Benfenati,David M. Reif,Catherine W. McCollum,Jan-Åke Gustafsson,Jan-Åke Gustafsson,Maria Bondesson +7 more
TL;DR: It was found that the physical properties of chemicals did not fully predict lethality or developmental outcomes, and individual outcomes such as pericardial edema and yolk sac edema were more reliable indicators of developmental toxicity.
Journal ArticleDOI
An alternative QSAR-based approach for predicting the bioconcentration factor for regulatory purposes.
Andrea Gissi,Domenico Gadaleta,Matteo Floris,Stefania Olla,Angelo Carotti,Ettore Novellino,Emilio Benfenati,Orazio Nicolotti +7 more
TL;DR: QSAR models based on the ANTARES dataset suggest that the new models could represent a reliable alternative to the in vivo assay, helping the registrants to fulfill regulatory requirements in compliance with the ethical and economic necessity to reduce animal testing.
References
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