Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method

器官的污染物质的化学稳定性和反应对他们的形成热含量依赖。这研究的主要目的是为宽范围的形成热含量的预言提供简单直接策略器官的仅仅从他们的结构的功能的组的污染物质。用从 77 个多样的材料类包括 1694 器官的化学药品的如此的扩大数据集有益于学习的 generalizability 和可靠性。12 个功能的组和简单线性回归的新建议收集导致答应 R2 = 的统计 0.958， Q2Loo = 0.956，并且 AEE57 kJ ????

Chemical stability and reactivity of organic pollutants is dependent to their formation enthalpies. The main objective of this study is to provide simple straightforward strategy for prediction of the formation enthalpies of wide range organic pollutants only from their structural functional groups. Using such an extended dataset cornprising 1694 organic chemicals from 77 diverse material classes benefits the generalizability and reliability of the study. The new suggested collection of 12 functional groups and a simple linear regression lead to promising statis- tics of R2= 0.958, Q2 =0.956, and AEE= 57 kJ.mo1-1 for the whole dataset. Moreover, unknown experimental formation enthalpies for 27 organic pollutants are estimated by the presented approach. The resultant model needs no technical software/calculations, and thus can be easily applied by a non-specialist user.