Ferreira M M
UNICAMP Instituto de Química, Universidade Estadual de Campinas, SP, Brazil.
Chemosphere. 2001 Jul;44(2):125-46. doi: 10.1016/s0045-6535(00)00275-7.
This work deals with 48 substances composed exclusively of unsubstituted six-membered fused aromatic rings. In the first step, physicochemical properties which are relevant in environmental studies such as the boiling temperature (Tb), the retention index (RI), n-octanol/water partition coefficient (KOW) and solubility (S) are related with a series of electronic, geometric and topological descriptors. Among them are: electron affinity, the difference between electron affinity and ionization potential (GAP), Wiener, and connectivity indexes, volume, surface area, length-to-breadth ratio and enthalpy of formation. In a second step, these properties were incorporated into the descriptor matrix to build several quantitative structure-property relationships and to obtain prediction rules for the log KOC, log KOA, bioconcentration factor (BCF) and Henry's law constant (H). Finally, the photo-induced toxicity of freshwater organism Daphinia-Magna is modeled using the following transformed electronic descriptors: electron affinity, ionization potential and Gap.
这项工作涉及48种仅由未取代的六元稠合芳香环组成的物质。第一步，将环境研究中相关的物理化学性质，如沸点（Tb）、保留指数（RI）、正辛醇/水分配系数（KOW）和溶解度（S），与一系列电子、几何和拓扑描述符相关联。其中包括：电子亲和能、电子亲和能与电离势之差（GAP）、维纳指数和连接性指数、体积、表面积、长宽比和生成焓。第二步，将这些性质纳入描述符矩阵，以建立几个定量结构-性质关系，并获得log KOC、log KOA、生物富集因子（BCF）和亨利定律常数（H）的预测规则。最后，使用以下变换后的电子描述符对淡水生物大型溞的光致毒性进行建模：电子亲和能、电离势和GAP。
