Chemical Registration QSAR Forecast
Computational Toxicology

▌New Chemical Substances

"New Chemical Substances Environmental Management Registration Measures" (Order No. 12 of the Ministry of Ecology and Environment) has been formally implemented on January 1, 2021. According to the requirements of the registration measures, all new chemical substances produced in China or imported from abroad (except for exemption and non-application) and new-purpose management substances need to complete the corresponding registration work before the activities are carried out, and the registration certificate or filing receipt can be carried out in compliance.

Registration is to submit application data. According to the "Guidelines for Registration of Environmental Management of New Chemical Substances", the application data should mainly come from the test report. For special circumstances where actual testing cannot be carried out, the application data can also come from the quantitative estimation of structural activity (QSAR) and cross-reference (read-across), Publicly published authoritative documents and non-test data generated by authoritative databases. If non-test data are submitted, the reasons, methods or data sources, basis, etc. shall be fully explained.


▌Non-test data usage

QSAR model can be used to predict the data requirements of the report:

◆ Repeated toxicity for 90 days

◆ Reproductive/developmental toxicity

◆ Toxicity kinetics

◆ Biofilm Permeability


▌Non-test data is not applicable:

The following categories of new chemicals are not applicable to QSAR model prediction data:

◆ Chemical substances, complex reaction product substances or biomaterial substances (UVCB) containing unknown or changeable components.

◆ Mixture

◆ Multi-Constituent Substance, MCS

◆ Ionizable substances, such as salts, weak acids, weak bases, etc.

◆ Large molecular weight substances, such as polymers, etc.

◆ Potentially hydrolyzable substances, such as esters, carbamates, etc.

◆ Surfactants, such as hydrocarbon chains with hydrophilic groups.

◆ Isomers, such as stereoisomers, tautomers, etc.


▌Non-test data quality requirements

When the application data comes from non-test data generated by the following methods, the reasons, methods, data sources, and basis should be fully explained.

◆ QSAR model prediction data

If the data source is predicted from the QSAR model, the following conditions should be met and relevant explanatory materials should be submitted:

  1. QSAR model should be scientific and effective, that is, with clearly defined toxicity endpoint or environmental indicators, clear model algorithm, applicable application domain, appropriate fit, stability and prediction ability, as far as possible to give the model prediction mechanism explanation;

  2. The new chemicals to be predicted should be covered in the application domain of the QSAR model;

  3. QSAR model prediction results should be sufficient for environmental management of new chemical substances, such as hazard identification, classification and/or environmental risk assessment of new chemical substances;

  4. QSAR model prediction process should be open and transparent, and provide detailed process documentation. Including, but not limited to, model construction and validation process documents such as molecular structure parameters, model algorithms, application domains, model fit, stability, and predictive capabilities, as well as process documents for model usage methods and prediction results.


◆ Read-across  data

Is derived from cross-reference, analog similarity assessment, cross-reference assumptions, cross-reference data quality assessment, uncertainty analysis, and sufficient information to fully understand the entire process of cross-reference should be submitted.

Generally speaking, if there is reliable and sufficient test data, the test data should be used first when applying for registration of new chemicals, followed by QSAR model prediction data. Therefore, before using the QSAR model to predict the relevant parameters of a new chemical substance, as many experimental data as possible should be collected on the substance. In addition, the QSAR forecast report submitted should ensure the integrity, authenticity and consistency of the reported information.


▌Our service

◆ QSAR Forecast Report on 90-day Repeated Toxicity

◆ QSAR Prediction Report on Developmental Toxicity Data during Pregnancy

◆ Toxicokinetics QSAR Prediction Report

◆ Biofilm Permeability Software


▌EU REACH registration

◆ QSAR prediction

Uses different model software to predict chemical substances, evaluates the reliability, validity and regulatory applicability of the prediction results according to OECD guidelines, and issues QSAR prediction reports (QMRF, QPRF, IUCLID) according to ECHA requirements. 

◆ Read-across forecast

Looks for similarities according to the structure and properties of the target chemical substance, collects toxicological and ecotoxicological data of the reference substance by querying the database, uses the read-across method to predict the properties of the target chemical substance, and issues a read-across analysis report according to RAAF requirements.

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