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A natural graph-theory model for partition and kinetic coefficients

机译：分配系数和动力学系数的自然图论模型

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A model of six partition coefficients and two metabolic kinetic parameters of a class of halogenated compounds has been performed with the aid of molecular connectivity concepts, which are based on complete graphs and general graphs. The complete graphs are used to encode the core electrons into the main parameter of molecular connectivity theory, the valence delta number, delta(v). The present model, which is solely based on graph concepts, confirms the central importance of a complete graph conjecture, which is based on an odd number of vertices for the core electrons. Two slightly different algorithms for delta(v), both centered on this conjecture, compete in deriving an optimal model for the six sets of partition coefficients. An algorithm, the K-p-(p-odd) algorithm, is valid for a model based on a linear combination of four connectivity and pseudoconnectivity basis indices. This linear combination is able to model, in a satisfactory way, all the six sets of partition coefficients. The other algorithm, the K-p-(pp-odd) algorithm, is, instead, able to derive a molecular connectivity term, which is able to adequately model four sets of partition coefficients, and in a less satisfactory way another set of partition coefficients. The two metabolic kinetic constants are, instead, optimally modeled by different basis indices based on the K-p-(pp-odd) algorithm. Underlying are also (i) the importance, in nearly all cases, of the (1)chi(v) basis index as best single descriptor, and (ii) the overall improvement the model undergoes when the only cis-compound of the class of chemicals is deleted form the class. Preliminary results show the possibility of improving the model with a delta(v) algorithm, which encodes also the bonded hydrogens.
机译：借助于分子连通性概念，已完成了一类卤代化合物的六个分配系数和两个代谢动力学参数的模型，该模型基于完整图形和普通图形。完整的图形用于将核心电子编码为分子连通性理论的主要参数，即价数德尔塔数delta（v）。仅基于图概念的本模型确认了完整图猜想的中心重要性，该猜想基于核心电子的奇数个顶点。两种都略微不同的delta（v）算法（均以此猜想为中心），在争夺六组分配系数的最优模型中竞争。 K-p-（p-odd）算法对基于四个连接性和伪连接性基础指标的线性组合的模型有效。该线性组合能够以令人满意的方式对所有六组分配系数进行建模。相反，另一种算法K-p-（pp-odd）算法能够导出分子连通性项，该项能够充分建模四组分配系数，而不能以令人满意的方式建模另一组分配系数。取而代之的是，根据K-p-（pp-odd）算法，通过不同的基础指数对两个代谢动力学常数进行最佳建模。其基础还包括（i）在几乎所有情况下（1）chi（v）基础指数作为最佳单一描述符的重要性，以及（ii）当该类中唯一的顺式化合物时，模型经历的整体改进化学品从班级中删除。初步结果表明，可以使用delta（v）算法改进模型，该算法还对键合的氢进行编码。

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