Quantitative structure-Activity relationships for skin irritation and corrosivity of neutral and electrophilic organic chemicals

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

Abstract

Quantitative structure-activity relationships (QSARs) have been derived by relating skin irritation and corrosivity data of neutral and electrophilic organic chemicals to their log(octanol/water partition coefficient) (logP), molecular volume, dipole moment and 1/molecular weight. Datasets were analysed using stepwise regression, discriminant and principal components analysis. Discriminant analysis between irritant and non-irritant neutral and electrophilic organic chemicals using the above parameters, which broadly model skin permeability (logP and molecular volume), 'reactivity' (dipole moment) and l/molecular weight to compensate for the fact that skin irritation/corrosivity testing is carried out using a fixed mass or volume of chemical, was found to discriminate well for only 73.1% of the dataset (67.3% cross-validated). The poor discrimination at the irritant/non-irritant classification boundary is attributed largely to biological variability. Stepwise regression analysis of the Primary Irritation Index (PII) for the same dataset showed a poor correlation (r(2) = 0.422; cross-validated r(2) = 0.201) with a positive dependence on logP and dipole moment and a negative dependence on molecular volume; l/molecular weight was n...Continue Reading

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Citations

Jun 1, 1996·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D BarrattP A Jones
Feb 1, 1997·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D Barratt
Aug 1, 1998·Toxicology in Vitro : an International Journal Published in Association with BIBRA·M D BarrattA P Worth
Jun 11, 1998·American Journal of Contact Dermatitis : Official Journal of the American Contact Dermatitis Society·D A Basketter
Jul 1, 2002·Environmental Toxicology and Pharmacology·Bas J Blaauboer
Apr 1, 1999·Toxicology in Vitro : an International Journal Published in Association with BIBRA·W SteilingO de Silva
May 5, 2009·Regulatory Toxicology and Pharmacology : RTP·H P A IllingL Rodenburg
Jul 1, 2008·Regulatory Toxicology and Pharmacology : RTP·P A BothamTorbjorn Malmfors
Sep 26, 2003·SAR and QSAR in Environmental Research·E M Hulzebos, R Posthumus
Dec 16, 2017·International Journal of Toxicology·Wilbur JohnsonF Alan Andersen
May 26, 1998·Environmental Health Perspectives·M D Barratt
May 26, 1998·Environmental Health Perspectives·A M Goldberg, H I Maibach
Oct 1, 2005·Alternatives to Laboratory Animals : ATLA·Valérie ZuangJohannes J M van de Sandt
Dec 23, 2004·Alternatives to Laboratory Animals : ATLA·Bas J Blaauboer

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