Violon D
Radiology Department, Stuivenberg General Hospital, Antwerp, Belgium.
Invest Radiol. 1996 Oct;31(10):668-70. doi: 10.1097/00004424-199610000-00009.
The author applies the model quantifying lateral/facial protection of the benzene ring of monomer nonionic contrast media molecules to a new molecule, iobitridol, to confirm the validity of the model and the importance of the facial/lateral protection in the design theory.
A tridimensional model of iobitridol was built, the appropriate measurements were taken, and the previously proposed parameter, COMB-C, was calculated. With the linear regression equation calculated on the basis of the data of six other molecules (and COMB-C as the independent variable), the log-p was calculated prospectively and compared with the known experimental log-p.
It was found that the calculated log-p matches the experimental log-p.
The proposed model describing the overall distribution of hydrophilic groups around the benzene ring accurately predicts the log-p of a new molecule, thereby confirming the validity of the model.
作者将用于量化单体非离子型造影剂分子苯环的侧向/面保护作用的模型应用于一种新分子——碘比醇，以证实该模型的有效性以及面/侧向保护在设计理论中的重要性。
构建碘比醇的三维模型，进行适当测量，并计算先前提出的参数COMB-C。根据其他六种分子的数据计算出线性回归方程（以COMB-C作为自变量），前瞻性地计算log-p并与已知的实验log-p进行比较。
发现计算得到的log-p与实验log-p相符。
所提出的描述苯环周围亲水基团总体分布的模型准确地预测了新分子的log-p，从而证实了该模型的有效性。
