Predicting heat capacity of gas for diverse organic compounds at different temperatures

Yin, Jingchen; Jia, Qi; Yan, Fangyou; Wang, Qiang

doi:10.1016/j.fluid.2017.05.006

Cited by 14 publications

(1 citation statement)

References 32 publications

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“…Recently, the norm index concept was proposed by our group, and a series of norm descriptors based on molecular structure were defined. Several QSAR/quantitative structure–property relationship models have been developed and successfully applied in diverse fields (Wang et al ; Yin et al ; Jia et al , ; Wang et al , ; Yan et al , ). In our previous work, QSAR models for the aquatic toxicity of narcotic pollutants (Wang et al ) and various organic compounds to fathead minnow (Jia et al ) were successfully established with satisfactory prediction results.…”

Section: Introductionmentioning

confidence: 99%

Norm Index–Based QSAR Model for Acute Toxicity of Pesticides Toward Rainbow Trout

Jia

Liu

Yan

et al. 2019

Enviro Toxic and Chemistry

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The aquatic ecological environment is being threatened from overuse of pesticides, and the aquatic toxicity toward rainbow trout (Oncorhynchus mykiss) plays a significant role in environmental risk assessment of agrochemicals. In the present study, 2 norm index formulas were developed, from which several norm descriptors were derived. A quantitative structure-activity relationship (QSAR) model was established for the prediction of acute toxicity (median lethal concentration) toward rainbow trout of various pesticides. Results indicated that the present QSAR model presented an R 2 of 0.8053. Meanwhile, internal validation (Q LOO 2 = 0.7606), external validation (R training 2 = 0.8011, R testing 2 = 0.8108), Y-randomization test, and applicability domain analysis further demonstrated the stability, reliability, and wide application domain of the present QSAR model. Accordingly, these norm descriptors might be applicable to the structures of pesticides for predicting the acute toxicity to aquatic organism. Environ Toxicol Chem 2020;39:352-358. © 2019 SETAC

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