From Experiment to Theory: Molecular Orbital Parameters to Interpret the Skin Sensitization Potential of 5-Chloro-2-methylisothiazol-3-one and 2-Methylisothiazol-3-one
Author:
Affiliation:
1. School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool, L3 3AF, England
Publisher
American Chemical Society (ACS)
Subject
Toxicology,General Medicine
Link
https://pubs.acs.org/doi/pdf/10.1021/tx049715w
Reference12 articles.
1. Alvarez-Sánchez, R., Basketter, D., Pease C., and Lepoittevin, J.P. (2003) Studies of chemical selectivity of hapten, reactivity, and skin sensitization. 3. Synthesis and studies on the reactivity toward model nucleophiles of the13C-labeled skin sensitisers, 5-chloro-2-methylisothiazol-3-one (MCI) and 2-methylisothiazol-3-one (MI).Chem. Res. Toxicol. 16, 627−636.
2. The derivation of quantitative correlations between skin sensitisation and physio-chemical parameters for alkylating agents, and their application to experimental data for sultones
3. Predicting Chemical Toxicity and Fate
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