Quantitative read-across structure–property relationship (q-RASPR): a novel approach to estimate the bioaccumulative potential for diverse classes of industrial chemicals in aquatic organisms

2024/11/01 by P.K. Bhattacharyya, Pabitra Narayan Samanta, Ankur Kumar +2 · 1 voice · 2 citations
Environmental Science · Agricultural and Biological Sciences · #Environmental Toxicology and Ecotoxicology #Water Quality Monitoring and Analysis #Pesticide Residue Analysis and Safety

paper · doi:10.1039/d4em00374h

openalex publication_date 2024/11/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

Abstract

= 0.739, and CCC = 0.858). These results indicate that the q-RASPR model is statistically superior to the corresponding QSPR model. Furthermore, screening of 1694 compounds from the Pesticide Properties Database (PPDB) was performed using the PLS-based q-RASPR model for assessing the eco-toxicological bioaccumulative potential of various compounds, ensuring the external predictability of the developed model and confirming the real-world application of the developed model. This model offers a reliable tool for predicting the BCF of new or untested compounds, thereby helping to develop safe and environment-friendly chemicals.

Citations

• alvaDesc: A Tool to Calculate and Analyze Molecular Descriptors and Fingerprints

Cited by

• Chemometric modelling for eco-toxicological risk assessment of diverse chemicals towards mammalian species
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Discussions

• 📊 Based on Bhattacharyya et al., 2024 doi.org/10.1039/D4EM..., the model uses 978 molecules and 6 2D descriptors: • X1A (branching ↓ logBCF) • Cl-089, MLOGP (lipophilicity ↑ bioaccumulation) • MaxsOH [bsky, 0 points, 1 comments]

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