A structural modelling study on marine sediments toxicity

Area of Science:

• Environmental Chemistry
• Toxicology
• Computational Chemistry

Background:

• Marine ecosystems face threats from ordnance compounds.
• Predicting the ecotoxicity of these compounds is crucial for environmental protection.
• Quantitative Structure-Activity Relationship (QSAR) models offer a predictive approach.

Purpose of the Study:

• To develop accurate QSAR models for predicting the toxicity of ordnance compounds.
• To identify key molecular descriptors influencing toxicity across five marine species.
• To validate the predictive performance of the developed QSAR models.

Main Methods:

• Application of the Molecular Descriptor Family approach.
• Generation and calculation of molecular descriptors from ordnance compound structures.
• Development of monovariate QSAR models using selected descriptors.
• Validation using leave-one-out analysis.

Main Results:

• Accurate monovariate QSAR models were successfully developed.
• Model accuracy in estimation showed high squared correlation coefficients (0.8186–0.9997).
• Model prediction accuracy was also high, with correlation coefficients from leave-one-out analysis ranging from 0.7263–0.9984.

Conclusions:

• The developed QSAR models accurately predict ordnance compound toxicity in marine species.
• The Molecular Descriptor Family approach is effective for building predictive ecotoxicity models.
• These findings support environmental risk assessment and management strategies for marine pollution.