Computer-based prediction of toxicity using the electron-conformational method. Application to fragrance allergens and other environmental pollutants
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GORINCHOY, Natalia; BERSUKER, Isaac. Computer-based prediction of toxicity using the electron-conformational method. Application to fragrance allergens and other environmental pollutants . In: Chemistry Journal of Moldova. 2012, nr. 1(7), pp. 145-156. ISSN 1857-1727.
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Chemistry Journal of Moldova
Numărul 1(7) / 2012 / ISSN 1857-1727 /ISSNe 2345-1688

Computer-based prediction of toxicity using the electron-conformational method. Application to fragrance allergens and other environmental pollutants

Pag. 145-156

Gorinchoy Natalia, Bersuker Isaac
 
Institute of Chemistry of the Academy of Sciences of Moldova
 
Disponibil în IBN: 16 decembrie 2013


Rezumat

The electron-conformational (EC) method is employed for the toxicophore (Tph) identification and quantitative prediction of toxicity using the training set of 24 compounds that are considered as fragrance allergens. The values of a=LD50 in oral exposure of rats were chosen as a measure of toxicity. EC parameters are evaluated on the base of conformational analysis and ab initio electronic structure calculations (including solvent influence). The Tph consists of four sites which in this series of compounds are represented by three carbon and one oxygen atoms, but may be any other atoms that in the compound under consideration exhibit the same electronic and geometric features within the tolerance limits. The regression model taking into consideration the Tph flexibility, anti-Tph shielding, and influence of out-of-Tph functional groups predicts well the experimental values of toxicity (R2 = 0.93) with a reasonable leave-one-out cross-validation. The methodology worked out in this paper can be applied to other environmental pollutants.

Cuvinte-cheie
Structure-activity relationships, Electron-conformational method, Toxicity screening and prediction, fragrance allergens