Project description
Smart design of green chemicals
Industrial chemicals find their way into aquatic environments during production, use, and disposal of end-products. Even so-called 'green' chemicals can harm living organisms if microscopic particles accumulate in natural environments. For the safe use of existing chemicals and the smart design of future ones, a clear understanding of the structural characteristics responsible for eco-toxicity is needed. EU-funded scientists are using well-known tools such as quantitative structure–activity relationship (QSAR) models supplemented with others developed within the scope of the project for this purpose. This will help industries be competitive while fostering sustainable environments for aquatic life.
Objective
The main goal of the proposed research project is the computational evaluation of eco-toxicity (diverse endpoints) of various chemicals that are vastly utilized and produced by the pharmaceutical and cosmetic industries, such as green solvents (including future ones, i.e. ionic liquids and deep eutectic solvents) and active pharmaceutical ingredients (API).
We will be majorly focusing on toxicity in aquatic environment, where the toxicity data will cover four trophic levels of aquatic organisms, i.e. fish (vertebrates), invertebrates such as daphnids, algae (aquatic plants), and microorganisms. The toxicity related properties that will be studied include acute and chronic toxicity, biodegradation and bioaccumulation.
The research methodology to perform toxicity assessment and for understanding the structural features responsible for the eco-toxicity, will involve diverse Artificial Intelligence (AI) and chemoinformatics techniques like Quantitative Structure-Activity Relationship (QSAR), interspecies QSAR (QAAR), toxicophore mapping, virtual screening, similarity search, clustering techniques, multimedia mass-balance (MM) modeling (to understand the distribution profile of chemicals in different environmental compartments), matched molecular pair (MMPs) analysis etc.
The knowledge gained from the study will help in classifying existing chemicals into toxic and non-toxic groups and will also help in designing novel analogues of selected chemical that will show better desirable physicochemical properties with less or no eco-toxicity. This project will also include development of AI software tools and scheming KNIME workflows for various computational tasks.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: https://op.europa.eu/en/web/eu-vocabularies/euroscivoc.
- natural sciences computer and information sciences artificial intelligence
- natural sciences computer and information sciences software
- medical and health sciences basic medicine pharmacology and pharmacy pharmaceutical drugs
- natural sciences biological sciences microbiology
- natural sciences biological sciences zoology invertebrate zoology
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
MSCA-IF-EF-SE - Society and Enterprise panel
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) H2020-MSCA-IF-2018
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
46018 Valencia
Spain
The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed.
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.