Prediction of Toxicity Using Quantitative Structure-Activity Relationships
The relationships between toxicity and physicochemical indices of derivates of four chemical groups: of phenol, benzene, aniline and aliphatic amine were studied.
Using the Hansch model the feasibility of using the octanol/water partition coefficient, electronic and steric constants was estimated.
The acute lethal doses and no effect levels for rats were found not to be predictable using these parameters. The molecular connectivity indices, which describe the topology of the molecular structure have shown a closer relationship to toxicity, than the physicochemical parameters.
The application of both physicochemical and molecular connectivity indices provided the best correlations and has been recommended for prediction of toxicological parameters.
Key wordsQuantitative Structure-Activity Relationship Molecular connectivity Prediction of toxicity
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- Izmerov NF Sanotsky IV, Sidorov KK (1982) Toxicometric parameters of industrial toxic chemicals under single exposure. UNEP-IRPTC, Centre of International Projects, GKNT, MoscowGoogle Scholar
- Kier LB, Hall LH (1976) Molecular connectivity. In: Molecular connectivity in chemistry and drug research. pp. 40–68. Acad Press N.Y., San Francisco, LondonGoogle Scholar
- Krotov JuA (ed) (1975) Threshold Limit Values of Air and Water Contaminants. Khimiya, Leningrad (In Russian)Google Scholar
- Tichy M (1980) QSAR in toxicology. In: Chemical structure-biological activity relationships. Quantitative approaches ( J. Knoll, ed), pp 303–317. Akadémia Kiadó, BudapestGoogle Scholar