摘要
采用量子化学ＭＮＤＯ法计算了１８种硝基芳烃化合物的分子量低空轨道能（Ｅ（ＬＵＭＯ）），分子最高占有轨道能（Ｅ（ＨＯＭＯ）），生成热之差△（△Ｈｆ），偶极矩μ及净电荷Ｑ－ＮＯ２。用这５种量化参数对斜生栅列藻的急性毒性值进行定量构效关系（ＱＳＡＲ）研究，得到如下３参数方程：－ｌｏｇＥＣ（５０）＝２．９２—０．０７７△（△Ｈｆ）＋０．０８μ＋０．２８Ｅ（ＨＯＭＯ），ｎ＝１８，ｒ＝０．９６１，Ｓ＝０．１７３。应用所得方程计算了所研究系列化合物的毒性，讨论了各类化合物的毒性作用。
ELUMO, EHOMO, △(△Hf),μ and Q-No2 of 18 nitroaromatic compounds were calculated using the quantum chemical method MNDO. The quantitative structure-activity relationships (QSAR) were developed using the five quantum chemical descriptors for the acute toxicity of nitroaromatics to Scenedesmus obliquus. Through step-wise regression analysis, one best equation contained three variables was obtained:-logEC50=2.92-0.077△(△Hf)+0.08μ+ 0.28EHOMO, n=18, r=0.961,S=0.173. The equation was used to estimate the toxicity of the studied compounds, and the toxic effect was discussed.
出处
《环境科学》
CAS
CSSCI
CSCD
北大核心
1996年第2期35-36,59,共3页
Environmental Science
基金
国家自然科学基金
