Quantitative structure activity relationships for skin corrosivity of organic acids, bases and phenols

Quantitative structure activity relationships (QSARs) have been derived relating skin corrosivity data of organic acids, bases and phenols to their log(octanol/water partition coefficient), molecular volume, melting point and p k a. Datasets were analysed using principal components analysis; plots o...

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Bibliographic Details
Published inToxicology letters Vol. 75; no. 1; pp. 169 - 176
Main Author Barratt, Martin D.
Format Journal Article
LanguageEnglish
Published Netherlands Elsevier Ireland Ltd 1995
Subjects
Acids
Bases
Carboxylic Acids - toxicity
Hydroxides - toxicity
Models, Chemical
Phenols
Phenols - toxicity
Principal components
QSAR
Skin - drug effects
Skin corrosivity
Structure-Activity Relationship
Phenols
Acids
QSAR
Bases
Skin corrosivity
Principal components
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Summary:Quantitative structure activity relationships (QSARs) have been derived relating skin corrosivity data of organic acids, bases and phenols to their log(octanol/water partition coefficient), molecular volume, melting point and p k a. Datasets were analysed using principal components analysis; plots of the first 2 principal components of the above parameters, which broadly model skin permeability and cytotoxicity, for each group of chemicals showed that the analysis was able to discriminate well between corrosive and non-corrosive chemicals. The derived QSARs should be useful for the prediction of the skin corrosivity potential of new or untested chemicals.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0378-4274
1879-3169
DOI:10.1016/0378-4274(94)03177-9