Quantitative structure-activity relationships (QSARs) for skin corrosivity of organic acids, bases and phenols: Principal components and neural network analysis of extended datasets

Toxicology in Vitro : an International Journal Published in Association with BIBRA
M D Barratt

Abstract

Quantitative structure-activity relationships (QSARs) relating skin corrosivity data of organic acids, bases and phenols to their log(octanol/water partition coefficient), molecular volume, melting point and pK(a). have been extended to substantially larger datasets. In addition to principal components analysis, as used in earlier work, the datasets have also been analysed using neural networks. Plots of the first two principal components of the four independent variables, which broadly model skin permeability and cytotoxicity, for each of the extended datasets confirmed that the analysis was able to discriminate well between corrosive and non-corrosive chemicals. Neural networks using the same parameters as inputs, were trained to an output in the range 0.0 to 1.0, with non-corrosive chemicals being assigned the value 0 and corrosive chemicals the value 1. As well as yielding classification predictions in agreement with those in the training sets, predicted outputs in the 0 to 1 range gave a useful indication of the confidence of the predicted classification. These QSARs are useful (a) for the prediction of the skin corrosivity potentials of new or untested chemicals and (b) for determining the confidence of predictions in reg...Continue Reading

References

Mar 1, 1975·Toxicology and Applied Pharmacology·G A NixonW C Wertz
Jun 1, 1990·Journal of Computer-aided Molecular Design·T Suzuki, Y Kudo
Aug 1, 1994·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·D A BasketterM York
Feb 1, 1995·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D Barratt
Aug 1, 1995·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M Chamberlain, M D Barratt
Jun 1, 1996·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D BarrattP A Jones

❮ Previous
Next ❯

Citations

May 8, 1999·Medicinal Research Reviews·I KövesdiP Mátyus
Jun 1, 1996·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D BarrattP A Jones
May 12, 2000·Toxicology in Vitro : an International Journal Published in Association with BIBRA·N J TraynorN K Gibbs
Feb 1, 1997·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D Barratt
Jun 1, 1997·Toxicology in Vitro : an International Journal Published in Association with BIBRA·J N Lawrence
Aug 1, 1998·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D BarrattA P Worth
Jul 1, 2002·Environmental Toxicology and Pharmacology·Bas J Blaauboer
Sep 26, 2003·SAR and QSAR in Environmental Research·E M Hulzebos, R Posthumus
May 26, 1998·Environmental Health Perspectives·M D Barratt
May 26, 1998·Environmental Health Perspectives·A M Goldberg, H I Maibach
Oct 6, 2010·Physical Chemistry Chemical Physics : PCCP·Swapankumar GhoshDermot F Brougham
Dec 23, 2004·Alternatives to Laboratory Animals : ATLA·Bas J Blaauboer
Apr 13, 2018·International Journal of Molecular Sciences·Bo Kyeong YoonNam-Joon Cho
Oct 1, 2005·Alternatives to Laboratory Animals : ATLA·Valérie ZuangJohannes J M van de Sandt
Mar 15, 2002·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·G EisenbrandJ Kleiner

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Toxicology in Vitro : an International Journal Published in Association with BIBRA
M D BarrattP A Jones
Toxicology in Vitro : an International Journal Published in Association with BIBRA
M D Barratt
Canadian Journal of Microbiology
D W WestlakeF D Cook
© 2021 Meta ULC. All rights reserved