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Machine learning models based on molecular descriptors to predict human and environmental toxicological factors in continental freshwateruse asterix (*) to get italics
Rémi Servien, Eric Latrille, Dominique Patureau, Arnaud HéliasPlease use the format "First name initials family name" as in "Marie S. Curie, Niels H. D. Bohr, Albert Einstein, John R. R. Tolkien, Donna T. Strickland"
<p style="text-align: justify;">It is a real challenge for life cycle assessment practitioners to identify all relevant substances contributing to the ecotoxicity. Once this identification has been made, the lack of corresponding ecotoxicity factors can make the results partial and difficult to interpret. So, it is a real and important challenge to provide ecotoxicity factors for a wide range of compounds. Nevertheless, obtaining such factors using experiments is tedious, time-consuming, and made at a high cost. A modeling method that could predict these factors from easy-to-obtain information on each chemical would be of great value. Here, we present such a method, based on machine learning algorithms, that used molecular descriptors to predict two specific endpoints in continental freshwater for ecotoxicological and human impacts. The different tested machine learning algorithms show good performances on a learning database and the non-linear methods tend to outperform the linear ones. The cluster-then-predict approaches usually show the best performances which suggests that these predicted models must be derived for somewhat similar compounds. Finally, predictions were derived from the validated model for compounds with missing toxicity/ecotoxicity factors.</p> should fill this box only if you chose 'All or part of the results presented in this preprint are based on data'. URL must start with http:// or https:// should fill this box only if you chose 'Scripts were used to obtain or analyze the results'. URL must start with http:// or https:// should fill this box only if you chose 'Codes have been used in this study'. URL must start with http:// or https://
machine learning, Life Cycle Assessment, characterisation factors, toxicity, ecotoxicity, continental freshwater.
NonePlease indicate the methods that may require specialised expertise during the peer review process (use a comma to separate various required expertises).
Aquatic ecotoxicology, Ecosystem Health, Environmental pollution, Modelling
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2021-07-21 09:09:50
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