| 根据片段常数法估算有机化合物对虹鳟的LC50值 |
| 摘要点击 1095 全文点击 1209 投稿时间：2000-09-26 |
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| 中文关键词 QSAR 虹鳟 LC50 片段常数 |
| 英文关键词 QSAR rainbow trout fish LC50 fragment constant |
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| 中文摘要 |
| 根据258种有机物对虹鳟的96h半数致死浓度(LC50)实测值建立了预测有机物对虹鳟LC50的片段常数估算模型.讨论了模型的误差和稳健性.结果表明,有机物的片段常数及结构因子与虹鳟log1/LC50之间具有很好的定量关系.可以根据化合物片段估算其对虹鳟的半数致死浓度.最终模型的可决系数为0.9495,平均误差0.42个对数单位.无论就单一化合物或化合物类别而言,模型均具有较高的稳健性. |
| 英文摘要 |
| A fragment constant model for prediction of 96h LC50 of chemicals to rainbow trout was developed based on measured experimental data of 258 chemicals collected from the literature.The accuracy and the robustness of the model were discussed.The coefficient of determination of the model is 0.9495 and the mean residual is 0.42 log-unit.The model is robust for both individual chemical or chemical class. |
