A5022403009- Computational Drug Discovery Methods
- Effects and risks of endocrine disrupting chemicals
- Environmental Toxicology and Ecotoxicology
- Pesticide and Herbicide Environmental Studies
- Pesticide Residue Analysis and Safety
- Animal testing and alternatives
- Agricultural safety and regulations
- Health Systems, Economic Evaluations, Quality of Life
- Risk and Safety Analysis
- Water Quality Monitoring and Analysis
- Cholinesterase and Neurodegenerative Diseases
- Toxic Organic Pollutants Impact
- Analytical Chemistry and Chromatography
- Global Cancer Incidence and Screening
- Marine Biology and Environmental Chemistry
- Plant biochemistry and biosynthesis
- Spectroscopy and Chemometric Analyses
- Carcinogens and Genotoxicity Assessment
- Statistical Methods in Clinical Trials
- Chemistry and Chemical Engineering
- Genetically Modified Organisms Research
- Pregnancy and Medication Impact
- Nuclear and radioactivity studies
- Estrogen and related hormone effects
- Ovarian function and disorders
Mario Negri Institute for Pharmacological Research
2016-2024
Istituti di Ricovero e Cura a Carattere Scientifico
2016-2024
Brookhaven National Laboratory
2016
Biocides are multi-component products used to control undesired and harmful organisms able affect human or animal health damage natural manufactured products. Because of their widespread use, aquatic terrestrial ecosystems could be contaminated by biocides. The environmental impact biocides is evaluated through eco-toxicological studies with model ecosystems. We focused on the development in silico models for evaluation acute toxicity (EC50) a set collected from different sources freshwater...
Repeated-dose toxicity (RDT) is a critical endpoint for hazard characterization of chemicals and assessed to derive safe levels exposure human health. Here we present the first attempt model simultaneously no-observed-(adverse)-effect level (NO(A)EL) lowest-observed-(adverse)-effect (LO(A)EL). Classification regression models were derived based on rat sub-chronic repeated dose data 327 compounds from Fraunhofer RepDose database. Multi-category classification built both NO(A)EL LO(A)EL though...
Carcinogenicity is a crucial endpoint for the safety assessment of chemicals and products. During last few decades, development quantitative structure–activity relationship ((Q)SAR) models has gained importance regulatory use, in combination with vitro testing or expert-based reasoning. Several classification can now predict both human rat carcinogenicity, but there are to quantitatively assess carcinogenicity humans. To our knowledge, slope factor (SF), parameter describing potential used...
The risk-characterization of chemicals requires the determination repeated-dose toxicity (RDT). This depends on two main outcomes: no-observed-adverse-effect level (NOAEL) and lowest-observed-adverse-effect (LOAEL). These endpoints are fundamental requirements in several regulatory frameworks, such as Registration, Evaluation, Authorization Restriction Chemicals (REACH) European Regulation 1223/2009 cosmetics. RDT results for safety evaluation undeniably important; however, vivo tests...
This study explored several strategies to improve the performance of literature QSAR models for plasma protein binding (PPB), such as a suitable endpoint transformation, correct representation chemicals, more consistency in dataset, and reliable definition applicability domain.We retrieved human fraction unbound (Fu) data 670 compounds from carefully checked them consistency. Descriptors were calculated taking account ionization state molecules at physiological pH (7.4), order better...
The present document provides the summary of activities undertaken during fourth framework contract (OC/EFSA/SCER/2018/01) to maintain, update and further develop OpenFoodTox database (“OpenFodTox 2.0”). has been developed map hazards data published in EFSA documents (opinions, statements, conclusions) on risk assessment food feed. repository holds identification chemicals, descriptors, hazard identification, characterisation. Within 2.0, collection entry all assessed by scientific panels...
This report provides a summary of the activities undertaken in third year framework contract (OC/EFSA/SCER/2018/01) to maintain, update and further develop OpenFoodTox database (“OpenFodTox 2.0”) (OFT 2.0). OFT has been developed map hazards data from EFSA documents (opinions, statements, conclusions) on risk assessment chemicals food feed. It holds identification chemicals, document descriptors, hazard characterisation. Within 2.0, collection entry assessed by scientific panels was...
Using data from the Leadscope database and Procter Gamble researchers (1172 compounds after curation) a new classification model to predict reproductive toxicity was developed. The is based on Naïve Bayesian methods that use fingerprint "extended connectivity 2". Bits generated by are used models as descriptors discriminate between two classes. This technique permits creation of without descriptors. After study probability scores, Fingerprint shows good performance toxicity. Matthews...
The identification of endocrine disrupting chemicals (EDCs) is one the important goals environmental chemical hazard screening. We report on in silico methods addressing toxicological studies about EDCs with a special focus application QSAR models for screening purpose. Since Estrogen-like (ER) activity has been extensively studied, majority available are based ER-related endpoints. Some these here reviewed and described. As example their application, we screen an assembled dataset candidate...
The thyroid system plays a major role in the regulation of several physiological processes. dysregulation caused by interference xenobiotics and contaminants may bring to pathologies like hyper- hypothyroidism it has been recently correlated with adverse outcomes leading cancer, obesity, diabetes neurodevelopmental disorders. Thyroid disruption can occur at levels. For example, inhibition thyroperoxidase (TPO) enzyme, which catalyses synthesis hormones, cause dysfunctions related...
The present document represents the summary of activities undertaken during second year framework contract (OC/EFSA/SCER/2018/01) with overall objectives maintaining, updating and further developing OpenFoodTox database (“OpenFodTox 2.0”). has been developed over last 8 years to map hazard data as published in EFSA documents (opinions, statements, conclusions) dealing chemicals risk assessment food feed. repository holds on identification chemicals, descriptors, identification,...
Endocrine-disrupting chemicals (EDCs) are that can interfere with homeostatic processes. They a major concern for public health, and they cause adverse long-term effects such as cancer, intellectual impairment, obesity, diabetes, male infertility. The endocrine system is complex machinery, the estrogen (E), androgen (A), thyroid hormone (T) modes of action being importance. In this context, availability in silico models rapid detection hazardous an effective contribution to toxicological...