预测有机物对虹鳟半致死浓度的分子连接性指数法

根据7类212种化合物对虹鳟半致死浓度实测数据研究了分子连接性指数与有机化合物半数致死浓度(log1/LC₅₀)的定量关系.结果表明,在目前资料条件下,建立统一的分子连接性指数模型有一定困难,而按照不同类别建立的独立模型可以很好地描述这样的定量关系.模型的调整可决系数在0.62～0.92之间,平均残差为0.283个对数单位.残差超过0.5个对数单位的化合物占全部建模化合物的12%以下.在所研究的7类化合物中,有机磷预测模型的误差最大.

QSAR modeling for LC50 of organic chemicals to rainbow trout using molecular connection index

The quantitative relationship between molecular connective index (MCI) and half-lethal dose (LC50) of organic chemicals to rainbow trout were investigated based on a set of the observed data of 212 chemicals. The results showed that it was difficult to develop a single MCI model, even with structural correction factors introduced. The quantitative structure-toxicity relationship of the chemicals, however, could be depicted using separated models for individual classes of chemicals. The adjusted coefficients of determination of the models are between 0.62 and 0.92, and the overall mean residual is 0.283 log-units. Chemicals with relatively large residuals above 0.5 log-units account for less than 12% of the chemicals studied. Among seven chemical classes, the largest mean residual was derived from the model for organophosphate (OP).