QSARS for the eye irritation potential of neutral organic chemicals

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

Abstract

A quantitative structure-activity relationship (QSAR) was derived previously relating European Community (EC) eye irritation classification data of a set of neutral organic chemicals, to log(octanol/water partition coefficient), to the minor principal inertial axes (Ry and Rz) and to dipole moment. Eye irritation scores on a scale of 1-10 for a set of aliphatic alcohols (from the work of Smyth and Carpenter) have been shown to correlate well with the same four physicochemical parameters by means of neural network analysis. The original classification dataset of neutral organic chemicals has been augmented by the addition of a number of the aliphatic alcohols from the Smyth and Carpenter data that could unequivocally be assigned the EC classifications of irritant (those with eye irritation scores of 8 and 9) or non-irritant (scores of 1). Analysis of the extended dataset by both principal components and neural network analysis showed a clear discrimination between irritant and non-irritant chemicals using the same four physicochemical parameters. Predictions of EC eye irritation classifications for aliphatic alcohols with eye scores of 2-7, using the neural network model, showed that alcohols with eye scores of 2 and 3 lie on th...Continue Reading

References

May 1, 1974·Toxicology and Applied Pharmacology·C P CarpenterH F Smyth
Sep 1, 1969·American Industrial Hygiene Association Journal·H F SmythJ S Nycum
Mar 1, 1962·American Industrial Hygiene Association Journal·H F SMYTHJ A STRIEGEL
Nov 1, 1946·American Journal of Ophthalmology·C P CARPENTER, H F SMYTH
Feb 1, 1995·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D Barratt
Jun 1, 1996·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D Barratt

❮ Previous
Next ❯

Citations

Jul 26, 2006·Bulletin of Mathematical Biology·Maykel Cruz-MonteagudoYenny González-Díaz
Aug 1, 1998·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D BarrattA P Worth
Apr 1, 1999·Toxicology in Vitro : an International Journal Published in Association with BIBRA·W SteilingO de Silva
Mar 4, 2000·Toxicology in Vitro : an International Journal Published in Association with BIBRA·G Y PatlewiczM D Barratt
Mar 29, 2016·Regulatory Toxicology and Pharmacology : RTP·Nikita BasantKunwar P Singh
Mar 1, 2005·Basic & Clinical Pharmacology & Toxicology·Ulrike BernauerUrsula Gundert-Remy
May 15, 2015·SAR and QSAR in Environmental Research·R P Verma, E J Matthews
Aug 1, 2015·International Journal of Toxicology·Lillian C BeckerF Alan Andersen
May 26, 1998·Environmental Health Perspectives·M D Barratt
Jan 1, 1999·Alternatives to Laboratory Animals : ATLA·A P Worth, J H Fentem
Dec 17, 2008·Alternatives to Laboratory Animals : ATLA·Christina GrindonJohn F Garrod
Mar 13, 2008·Alternatives to Laboratory Animals : ATLA·Christina GrindonJohn F Garrod
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.