|Conţinutul numărului revistei|
|Ultima descărcare din IBN:|
| SM ISO690:2012|
GORINCHOY, Natalia; BERSUKER, Isaak. 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.
|Chemistry Journal of Moldova|
|Numărul 1(7) / 2012 / ISSN 1857-1727 /ISSNe 2345-1688|
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
Structure-activity relationships, Electron-conformational method, Toxicity screening and prediction, fragrance allergens