Chandola Mridula, Marathe Sujata
Department of Applied Science and General Engineering, Army Institute of Technology, Dighi, Pune 411015, India.
J Mol Graph Model. 2008 Jan;26(5):824-8. doi: 10.1016/j.jmgm.2007.04.008. Epub 2007 May 3.
A simple quantitative structure property relationship (QSPR) for correlating the plasticization efficiency of 25 polyvinylchloride (PVC) plasticizers was obtained using molecular modeling. The plasticizers studied were-aromatic esters (phthalate, terephthalate, benzoate, trimellitate), aliphatic esters (adipate, sebacate, azelate), citrates and a phosphate. The low temperature flex point, Tf, of plasticized polyvinylchloride resins was considered as an indicator of plasticization efficiency. Initially, we attempted to predict plasticization efficiency of PVC plasticizers from physical and structural descriptors derived from the plasticizer molecule alone. However, the correlation of these descriptors with Tf was not very good with R=0.78 and r2=0.613. This implied that the selected descriptors were unable to predict all the interactions between PVC and plasticizer. Hence, to account for these interactions, a model containing two polyvinylchloride (PVC) chain segments along with a plasticizer molecule in a simulation box was constructed, using molecular mechanics. A good QSPR equation correlating physical and structural descriptors derived from the model to Tf of the plasticized resins was obtained with R=0.954 and r2=0.909.
通过分子建模，得到了一个简单的定量结构-性质关系（QSPR），用于关联25种聚氯乙烯（PVC）增塑剂的增塑效率。所研究的增塑剂包括芳香酯（邻苯二甲酸酯、对苯二甲酸酯、苯甲酸酯、偏苯三酸酯）、脂肪族酯（己二酸酯、癸二酸酯、壬二酸酯）、柠檬酸盐和一种磷酸盐。增塑聚氯乙烯树脂的低温挠曲点Tf被视为增塑效率的指标。最初，我们试图仅从增塑剂分子的物理和结构描述符来预测PVC增塑剂的增塑效率。然而，这些描述符与Tf的相关性不是很好，R = 0.78，r2 = 0.613。这意味着所选的描述符无法预测PVC与增塑剂之间的所有相互作用。因此，为了考虑这些相互作用，使用分子力学在一个模拟盒中构建了一个包含两个聚氯乙烯（PVC）链段和一个增塑剂分子的模型。得到了一个将模型中得出的物理和结构描述符与增塑树脂的Tf相关联的良好QSPR方程，R = 0.954，r2 = 0.909。
