Validation of the (Q)SAR combination approach for mutagenicity prediction of flavor chemicals was written by Ono, Atsushi;Takahashi, Mika;Hirose, Akihiko;Kamata, Eiichi;Kawamura, Tomoko;Yamazaki, Takeshi;Sato, Kyoko;Yamada, Masami;Fukumoto, Takayuki;Okamura, Hiroyuki;Mirokuji, Yoshiharu;Honma, Masamitsu. And the article was included in Food and Chemical Toxicology in 2012.Category: amides-buliding-blocks The following contents are mentioned in the article:
Most exposure levels of flavor in food are considered to be extremely low. If at all, genotoxic properties should be taken into account in safety evaluations. We have recently established a (quant.) structure-activity relationship, (Q)SAR, combination system, which is composed of three individual models of mutagenicity prediction for industrial chems. A decision on mutagenicity is defined as the combination of predictive results from the three models. To validate the utility of our (Q)SAR system for flavor evaluation, we assessed 367 flavor chems. that had been evaluated mainly by JECFA and for which Ames test results were available. When two or more models gave a pos. evaluation, the sensitivity was low (19.4%). In contrast, when one or more models gave a pos. evaluation, the sensitivity increased to 47.2%. The contribution of this increased sensitivity was mainly due to the result of the prediction by Derek for Windows, which is a knowledge-based model. Structural anal. of false negatives indicated some common sub-structures. The approach of improving sub-structural alerts could effectively contribute to increasing the predictability of the mutagenicity of flavors, because many flavors possess categorically similar functional sub-structures or are composed of a series of derivatives This study involved multiple reactions and reactants, such as (2E,4E)-N-Isobutyldeca-2,4-dienamide (cas: 18836-52-7Category: amides-buliding-blocks).
(2E,4E)-N-Isobutyldeca-2,4-dienamide (cas: 18836-52-7) belongs to amides. Amides can be viewed as a derivative of a carboxylic acid RC(=O)OH with the hydroxyl group –OH replaced by an amine group −NR′R″; or, equivalently, an acyl (alkanoyl) group RC(=O)− joined to an amine group. In simple aromatic amides, fragmentation occurs on both sides of the carbonyl group. If a hydrogen is available in N-substituted aromatic amides, it tends to migrate and form an aromatic amine and the loss of a ketene.Category: amides-buliding-blocks
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics