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Overview
Non-test service introduction
Jireh Standard is the first institution in China to create professional non-testing services. It has established China Non-Test Service Network (www.qsarchina.com), and cooperates with domestic research institutions with the most in-depth research and toxicology, and has a strong professional technical team. Professionally provides enterprises, universities, and scientific research institutions with QSAR, Read-across, and toxicology and other related services required in the process of research and development, product registration, etc.
(Q)SAR
(Quantitative) structural activity relationship. The (quantitative) model relationship between the material effect and the molecular descriptor can predict the physical and chemical, toxicological, ecological toxicological and environmental behaviors of the substance according to the qualitative/quantitative prediction of the material structure. (Q)SAR was first applied to the development of drugs and pesticides. In recent years, (Q)SAR has been applied to the prediction of material toxicity and prediction of experimental results.
Read-across
Cross reference. A method for predicting the same endpoint information of another structurally similar chemical substance (target substance) based on the endpoint information of a chemical substance (reference material). It is one of the most widely used alternative methods for filling data gaps in REACH registration.
Structure Alerts
Structure warning. Structures that may cause toxicological effects require additional attention to structural warnings in risk assessment. Structural markers can be used to identify potential genotoxicities, or similar compounds can be classified according to structural warnings for read-across prediction.
- Components not included in the officially approved list of components, reproductive developmental toxicity, carcinogenicity, neurotoxicity, endocrine disrupting QSAR data
- Removal of components that have been included in the negative list, reproductive developmental toxicity, carcinogenicity, neurotoxicity, endocrine disrupting QSAR data
Pesticide impurity toxicity prediction QSAR report
Brazilian pesticide registration
1. Equivalence registration:
QSAR report for the assessment of the toxicity of new impurities and increased impurities.
2. Component registration:
QSAR data on reproductive developmental toxicity, carcinogenicity, neurotoxicity, and endocrine disruption during toxicological assessment
Mexican pesticide registration
1. New impurity toxicity analysis QSAR report
2. Analysis and judgment of "related impurities"
EU TE assessment
1. Toxicity assessment of impurities with increased levels of new impurities and impurities QSAR
REACH registration QSAR service
QSAR analysis
1. Use different existing model software to make predictions and improve the reliability of prediction results
2. New model development based on material and predictive properties
3. Evaluate the reliability, effectiveness and regulatory applicability of the forecast results in accordance with OECD guidelines
4. QSAR prediction report (QMRF, QPRF, IUCLID) is issued according to ECHA requirements
Read-across analysis
1. Find similars based on the structure and properties of the target compound
2. Query the database to query the toxicological and ecotoxicological data of the reference substance
3. Predicting the properties of target compounds using read-across
4. Issue a read-across forecast report based on RAAF requirements
Prediction node
|
Physical and chemical properties |
Toxicology |
Ecological toxicology and environmental behavior |
|
7.2 Melting point |
8.1Acute skin irritation/Corrosive |
9.1.1 Large cockroach short-term toxicity |
|
7.3 Boiling point |
8.2 Acute eye irritation |
9.1.2 Algae growth inhibition toxicity |
|
7.4 Relative density |
8.3 Skin allergenicity |
9.1.3 Short-term toxicity of fish |
|
7.5 Vapor Pressure |
8.4.1 Bacterial reversion |
9.1.5 Long-term toxicity |
|
7.6 Surface Tension |
8.4.2 Chromosomal aberration toxicity |
9.1.6 Long-term toxicity of fish |
|
7.7 Water solubility |
8.4.4 In vitro mutation experiment |
9.2.1.1 Rapid biodegradation |
|
7.8 Octanol water partition coefficient |
8.5.1 Acute oral toxicity |
9.2.2.1 hydrolysis |
|
7.9 Flash point |
8.7.2 Developmental toxicity during pregnancy |
9.3.1Soil adsorption coefficient |
|
7.16 Dissociation constant in water |
8.9 Carcinogenicity |
9.3.2 Fish bioconcentration factor |
QSAR modeling
Qualified QSAR models need to meet the five requirements of OECD guidelines：
1. There is a well-defined active endpoint；
2. There are definite algorithms；
3. Good fit, robustness and forecasting ability；
4. Ability to define application domains for models；
5. Able to explain the mechanism.
Molecular simulation
Through virtual screening, structure optimization and ligand design,ADMETForecasting and other methods to assist enterprises and research institutions in product research and development, design, mechanism research, etc.
Molecular descriptor calculations
Molecular descriptor calculations
Non-test training services
Software training：QSAR、Toolbox、EPI Suite
Non-test method training for enterprises, laboratories and other relevant institutions through courses, seminars, reports, etc.; popularizing technical knowledge of non-test methods; sharing application examples of non-test methods.
China non-test service network
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