CAJ | 학술논문

为研究多溴联苯醚(PBDEs)理化性质，提出其分子中顶点原子(基团)特征值(δi)新的计算方法，并在修正的距离矩阵基础上构建了拓扑距离特征定位指数(T)；采用文献程序软件和Gaussian 03程序软件分别计算，得到其分子电性距离矢量(Mt)和多种量子化学参数。用最佳变量子集回归方法建立了相关参数与PBDEs的色谱保留时间(RRT)、正辛醇/空气分配系数(lgKOA)和298 K超冷流体蒸气压(lgPL)的3个定量构效关系模型。模型复相关系数(R)分别为0.9953、0.9983和0.9982，逐一剔除法交叉验证相关系数(Q)分别为0.9948、0.9975和0.9975，标准偏差(SD)分别为0.0222、0.0754和0.0868，均优于前人的工作。研究结果表明，所建模型具有良好的稳健性和预测能力，拓扑距离特征定位指数对PBDEs性质的表征是有效的。
위연구다추련분미(PBDEs)이화성질，제출기분자중정점원자(기단)특정치(δi)신적계산방법，병재수정적거리구진기출상구건료탁복거리특정정위지수(T)；채용문헌정서연건화Gaussian 03정서연건분별계산，득도기분자전성거리시량(Mt)화다충양자화학삼수。용최가변양자집회귀방법건립료상관삼수여PBDEs적색보보류시간(RRT)、정신순/공기분배계수(lgKOA)화298 K초랭류체증기압(lgPL)적3개정량구효관계모형。모형복상관계수(R)분별위0.9953、0.9983화0.9982，축일척제법교차험증상관계수(Q)분별위0.9948、0.9975화0.9975，표준편차(SD)분별위0.0222、0.0754화0.0868，균우우전인적공작。연구결과표명，소건모형구유량호적은건성화예측능력，탁복거리특정정위지수대PBDEs성질적표정시유효적。
In order to investigate the physicochemical properties of polybrominated diphenyl ethers, a topological distance feature location index (T) was proposed based on the characteristic value of molecules vertex atoms (group) (δi) and calculated by a new method. A series of quantum chemical parameters was obtained by the Gaussian 03 program and molecular electronegativity distance vector (Mt) was obtained by the program in literature. Three quantitative structure-retention/property relationship (QSRR/QSPR) models between relational descriptors and chromatographic retention time, octanol/air distribution coefficient (lgKOA), and super cold fluid steam pressure at 298 K (lgPL) of PBDEs were set up by best subsets regression method. The correlation coefficients (R) were 0.9953, 0.9983 and 0.9982, the cumulative cross-validation coefficients (Q) were 0.9948, 0.9975 and 0.9975, and the standard deviations (SD) were 0.0222, 0.0754 and 0.0868, respectively. The result illustrates that the established models are reliable and better than those in literature.