Koln-Timisoara Molecular Activity Combined Models toward Interspecies Toxicity Assessment
Koln-Timisoara Molecular Activity Combined Models toward Interspecies Toxicity Assessment
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DOI：
10.3390/ijms10104474
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发表时间：
2009-10-01
影响因子：
5.6
通讯作者：
Putz, Mihai V.
中科院分区：
文献类型：
--
作者：
Chicu, Sergiu A.;Putz, Mihai V.
为了提供计算的活性-定量结构活性关系的统一图解，将QSAR的活性Koln(ESiP-ElementSpecificInfluenceParameter)模型和Timisoara(Spectral-SAR)公式合并，以评估水生生物对聚合有机化合物的毒性建模和毒性间关联图。估算化合物毒性的Koln ESiP模型是基于表示化学物质对棘突水蚤的直接作用的实验测量，因此结构影响参数由变态程度本身来反映。因此，为了正确评价和解释M(测量)和C(计算)值的演化，结构参数的计算是绝对必要的。另一方面，Timisara Spectral-SAR分析提供了H.E.物种以及其他四种不同生物的关联模型和路径，这些生物的毒性可能通过某些常见化学品诱导的相同作用机制而互换。
Aiming to provide a unified picture of computed activity - quantitative structure activity relationships, the so called Koln (ESIP-ElementSpecificInfluenceParameter) model for activity and Timisoara (Spectral-SAR) formulation of QSAR were pooled in order to assess the toxicity modeling and inter-toxicity correlation maps for aquatic organisms against paradigmatic organic compounds. The Koln ESIP model for estimation of a compound toxicity is based on the experimental measurement expressing the direct action of chemicals on the organism Hydractinia echinata so that the structural influence parameters are reflected by the metamorphosis degree itself. As such, the calculation of the structural parameters is absolutely necessary for correct evaluation and interpretation of the evolution of M(easured) and the C(computed) values. On the other hand, the Timisoara Spectral-SAR analysis offers correlation models and paths for H. e. species as well as for four other different organisms with which the toxicity may be inter-changed by means of the same mechanism of action induced by certain common chemicals.