CAJ | 학술논문

本文旨在对苯胺和苯酚对大型溞Daphnia magna Straus毒性，进行定量结构-活性关系(QSARs)研究并进行相关的预测。由多元线性回归分析(MLR)方法得到的几个主要的QSARs关系模型揭示，在苯胺和苯酚对大型涵毒性中，正辛醇/水分配系数(logKow)是1个决定性因素。而单纯的利用logKow进行模型建立并不能得到很好的结果，在logKow模型的基础上，通过引入其它极性和/或电性参数可以大大提前模型的稳定性和预测能力，本文中所引用的极性参数为价电子数(NVE)，电性参数有苯环碳原子Mulliken电荷之和(Qn)、最低非占据轨道能量(ELUMO)和最高占据轨道能量(EHOMO)。总体而言，通过引入1～2个参数即可获得稳定满意的关系模型。此外，引入5个参数可获得最佳关系模型[pEC50=0.054 NVE+0.394logKow-5.863 EHOMO+7.730 ELUMO+0.182 QA-1.062，N=34，R2=0.9328]。本文同时就与QSARs密切相关的参数进行了进一步讨论，为苯胺和苯酚毒性的分子机制提供了新信息。
본문지재대분알화분분대대형소Daphnia magna Straus독성，진행정량결구-활성관계(QSARs)연구병진행상관적예측。유다원선성회귀분석(MLR)방법득도적궤개주요적QSARs관계모형게시，재분알화분분대대형함독성중，정신순/수분배계수(logKow)시1개결정성인소。이단순적이용logKow진행모형건립병불능득도흔호적결과，재logKow모형적기출상，통과인입기타겁성화/혹전성삼수가이대대제전모형적은정성화예측능력，본문중소인용적겁성삼수위개전자수(NVE)，전성삼수유분배탄원자Mulliken전하지화(Qn)、최저비점거궤도능량(ELUMO)화최고점거궤도능량(EHOMO)。총체이언，통과인입1～2개삼수즉가획득은정만의적관계모형。차외，인입5개삼수가획득최가관계모형[pEC50=0.054 NVE+0.394logKow-5.863 EHOMO+7.730 ELUMO+0.182 QA-1.062，N=34，R2=0.9328]。본문동시취여QSARs밀절상관적삼수진행료진일보토론，위분알화분분독성적분자궤제제공료신신식。
This paper was aimed at developing quantitative structure-activity relationships (QSARs) for predicting the toxicity of anilines and phenols to Daphnia magna Straus. As analyzed by a method of multiple linear regression (MLR), the resultant QSARs revealed that octanol/water partition coefficient (logKow) is a major determining parameter. A model with logKow was further improved by adding other polarity and/or electronic parameters, such as the number of valence electrons (NVE), the sum of Mulliken charge of C atoms on benzene ring (QA), the energy of the lowest tmoccupied molecular orbital (ELUMO) and the highest occupied molecular orbital (EHOMO). In general, more stable and satisfactory models could be established by adding one or two additional parameters. Moreover, a best model was obtained by using five parameters [pEC50 = 0.054 NVE + 0.394logKow - 5.863 EHOMO + 7.730 ELUMO + 0.182 QA- 1.062, N= 34, R2 = 0.9328]. The parameters associated with QSARs were further discussed in this study, shedding new light on the mechanism of toxicity for anilines and phenols.