School of Marine and Environmental Science, Tianjin University of Science and Technology, 13 St. 29, TEDA, 300457, Tianjin, People's Republic of China.
School of Chemical Engineering and Material Science, Tianjin University of Science and Technology, 13 St. 29, TEDA, 300457, Tianjin, People's Republic of China.
Environ Sci Pollut Res Int. 2018 Dec;25(35):35420-35428. doi: 10.1007/s11356-018-3434-8. Epub 2018 Oct 22.
In this work, a new norm descriptor is proposed based on atomic properties. A quantitative structure-activity relationship (QSAR) model for predicting the toxicity of organic compounds to fathead minnow is further developed by norm descriptors. Results indicate that this new model based on the norm descriptors has satisfactory predictive results with the squared correlation coefficient (R) and squared relation coefficient of the cross validation (Q) of 0.8174 and 0.7923, respectively. Combining with Y-randomization test, applicability domain test, and comparison with other references, calculation results indicate that the QSAR model performs well both in the stability and the accuracy with wide application domain, which might be further used effectively for the safe and risk assessment of various organics.
在这项工作中，基于原子特性提出了一个新的规范描述符。进一步利用规范描述符开发了一个用于预测有机化合物对黑头呆鱼毒性的定量构效关系（QSAR）模型。结果表明，基于规范描述符的这个新模型具有令人满意的预测结果，其平方相关系数（R）和交叉验证的平方相关系数（Q）分别为 0.8174 和 0.7923。通过与 Y-随机化检验、适用性域检验以及与其他参考文献的比较，计算结果表明，QSAR 模型在稳定性和准确性方面表现良好，具有广泛的应用域，可进一步有效用于各种有机物的安全和风险评估。
