class='kwd-title'>Keywords: Amorphous, Physical '/> Physical stability of drugs after storage above and below the glass transition temperature: Relationship to glass-forming ability
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Physical stability of drugs after storage above and below the glass transition temperature: Relationship to glass-forming ability

机译：在高于和低于玻璃化转变温度下储存后药物的物理稳定性：与玻璃形成能力的关系

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class="kwd-title">Keywords: Amorphous, Physical stability, Glass-forming ability, SVM, Computational prediction class="head no_bottom_margin" id="idm140188203478240title">AbstractAmorphous materials are inherently unstable and tend to crystallize upon storage. In this study, we investigated the extent to which the physical stability and inherent crystallization tendency of drugs are related to their glass-forming ability (GFA), the glass transition temperature (Tg) and thermodynamic factors. Differential scanning calorimetry was used to produce the amorphous state of 52 drugs [18 compounds crystallized upon heating (Class II) and 34 remained in the amorphous state (Class III)] and to perform in situ storage for the amorphous material for 12 h at temperatures 20 °C above or below the Tg. A computational model based on the support vector machine (SVM) algorithm was developed to predict the structure-property relationships. All drugs maintained their Class when stored at 20 °C below the Tg. Fourteen of the Class II compounds crystallized when stored above the Tg whereas all except one of the Class III compounds remained amorphous. These results were only related to the glass-forming ability and no relationship to e.g. thermodynamic factors was found. The experimental data were used for computational modeling and a classification model was developed that correctly predicted the physical stability above the Tg. The use of a large dataset revealed that molecular features related to aromaticity and π–π interactions reduce the inherent physical stability of amorphous drugs.
机译：<！-fig ft0-> <！-fig @ position =“ anchor” mode =文章f4-> <！-fig mode =“ anchred” f5-> <！-fig / graphic | fig / alternatives / graphic mode =“ anchored” m1-> class =“ kwd-title”>关键字：非晶，物理稳定性，玻璃形成能力，SVM，计算预测 class =“ head no_bottom_margin摘要非晶态材料固有地不稳定，在储存时易于结晶。在这项研究中，我们调查了药物的物理稳定性和固有的结晶趋势在多大程度上与它们的玻璃形成能力（GFA），玻璃化转变温度（Tg）和热力学因素相关。差示扫描量热法用于产生52种药物的非晶态[加热时结晶的18种化合物（II类），其余34种保持非晶态（III类）]，并在温度下将非晶态材料原位保存12小时高于或低于Tg 20°C。建立了基于支持向量机（SVM）算法的计算模型，以预测结构属性之间的关系。在低于Tg 20°C的温度下储存时，所有药物均保持其等级。当储存在Tg之上时，有14种II类化合物结晶，而除一种以外的所有III类化合物仍保持无定形。这些结果仅与玻璃的形成能力有关，与例如玻璃的形成无关。发现了热力学因素。实验数据用于计算建模，并开发了一个分类模型，可以正确预测Tg以上的物理稳定性。大量数据的使用表明，与芳香性和π-π相互作用有关的分子特征降低了无定形药物的固有物理稳定性。

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