Abstract QSAR analysis was applied to obtain the water removal efficiency (WRE) values of triblock copolymers functionalized with tertiary amines, employed as demulsifier agents of crude oil. Taking into account the evaluation of F- and G-series reported by Zamora et al., the H-series was synthesized based on a triblock copolymer of 1920 g mol−1, and evaluated in CM1 and CM2 crude oils (7.5 and 18.7 °API). In addition, quantum and QSAR parameters, physicochemical properties of crude oil were included in the QSAR analysis. 66 WRE values were considered in the training set. Q2 value was established to weigh up an equation as acceptable, achieving eight equations, T1 – T8, for the training set. About external validation, F-, G- and H-series were assessed in CM3 heavy crude oil (16.9 °API), considering an overall of 33 WRE values for the validation. For the external validation, the coefficient of the prediction set (R2EXT), the predictive squared correlation coefficient (Q2Fn), the metric value (r2m), the concordance correlation coefficient (CCC), and the regression line slopes (k and k’) criteria were obtained. Only two equations, T1 and T8, complied with threshold established in the validation criteria. About r2m criterion, T8 equation gave a better correlation, 0.62, than that of T1 equation, 0.58. However, both equations could be optimal to calculate the water removal efficiency. Regarding physicochemical parameters of crude oil, number average molecular mass and run-off temperature were the unique parameters showing a clear effect over the calculated water removal efficiency. Graphical Abstract Equation T8Log WRE = 0.05313 – 38.58707S + 0.27904ω – 2.77429ACN + 0.06309MR –0.14811α – 0.012 TRO R2=0.6369, SD = 0.4112, F = 17.2457, Q2=0.6369

中文翻译：

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用作原油脱水剂的官能化三嵌段共聚物的定量构效关系 (QSAR) 分析

摘要 应用QSAR 分析获得叔胺官能化的三嵌段共聚物作为原油破乳剂的除水效率(WRE) 值。考虑到 Zamora 等人报道的 F 系列和 G 系列的评价，H 系列是以 1920 g mol−1 的三嵌段共聚物为基础合成的，并在 CM1 和 CM2 原油（7.5 和 18.7 ° API）。此外，量子和 QSAR 参数、原油的理化性质也包括在 QSAR 分析中。在训练集中考虑了 66 个 WRE 值。建立 Q2 值是为了权衡一个可接受的方程，为训练集实现八个方程，T1 – T8。关于外部验证，F-、G- 和 H-系列在 CM3 重质原油 (16.9 °API) 中进行了评估，考虑了用于验证的 33 个 WRE 值。对于外部验证，预测集系数 (R2EXT)、预测平方相关系数 (Q2Fn)、度量值 (r2m)、一致性相关系数 (CCC) 和回归线斜率 (k 和 k')获得了标准。只有两个方程 T1 和 T8 符合验证标准中建立的阈值。关于 r2m 准则，T8 方程给出了更好的相关性，0.62，比 T1 方程的相关性更好，为 0.58。然而，这两个方程对于计算除水效率都是最佳的。关于原油的理化参数，数均分子量和流出温度是独特的参数，对计算的除水效率有明显影响。图形抽象方程 T8Log WRE = 0.05313 – 38.58707S + 0.27904ω – 2.77429ACN + 0.06309MR –0.14811α – 0。